3-benzyl-7-{1H-pyrrolo[2,3-b]pyridin-6-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 535939
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: n12c(nnc1CCN(c1nc3[nH]ccc3cc1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nnc2n1CCN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C20H20N6/c1-2-4-15(5-3-1)14-19-24-23-18-9-11-25(12-13-26(18)19)17-7-6-16-8-10-21-20(16)22-17/h1-8,10H,9,11-14H2,(H,21,22)
• InChIKey: CTORGMINYVQLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-{1H-pyrrolo[2,3-b]pyridin-6-yl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-benzyl-7-{1H-pyrrolo[2,3-b]pyridin-6-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-benzyl-7-(1H-pyrrolo[2,3-b]pyridin-6-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.35306
• LogD (pH = 7.4): 2.875592
• Log P: 2.889585
• Molar Refractivity: 103.5826 cm^3
• Polarizability: 38.47583 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -3.12
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3