S904-5299 Screening compound: [3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](cyclobutyl)methanone

S904-5299 Screening compound: [3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](cyclobutyl)methanone
S904-5299 Screening compound: [3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](cyclobutyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-5299
[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](cyclobutyl)methanone

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

S904-5299

Molecular Formula

C21H27N5O2 (C21 H27 N5 O2)

Compound Name

[3-[(2S,4S)-1-benzyl-4-hydroxytetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](cyclobutyl)methanone

IUPAC name

(3S5S)-1-benzyl-5-{7-cyclobutanecarbonyl-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}pyrrolidin-3-ol

SMILES

O[C@@H](C1)CN(Cc2ccccc2)[C@@H]1c1nnc(C2)n1CCN2C(C1CCC1)=O

InChI

InChI=1S/C21H27N5O2/c27-17-11-18(25(13-17)12-15-5-2-1-3-6-15)20-23-22-19-14-24(9-10-26(19)20)21(28)16-7-4-8-16/h1-3,5-6,16-18,27H,4,7-14H2/t17-,18+/m1/s1

InChI Key

QESCHRLDSVRLQV-MSOLQXFVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.611

Distribution Coefficient, logD

0.606

Water Solubility, LogSw

-1.32

Polar Surface Area

61.458

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

5.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

S904-5299 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S904-5299 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-5299?
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What is the minimum amount of S904-5299 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-5299
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-5299
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S904-5299 available by request