3-phenyl-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编号: 585679
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: n12c(nnc1CCN(c1nc3[nH]ccc3cc1)CC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1nnc2n1CCN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H18N6/c1-2-4-15(5-3-1)19-23-22-17-9-11-24(12-13-25(17)19)16-7-6-14-8-10-20-18(14)21-16/h1-8,10H,9,11-13H2,(H,20,21)
• InChIKey: HYFKEFFVGCSDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-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传统名: 3-phenyl-7-{1H-pyrrolo[2,3-b]pyridin-6-yl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 3-phenyl-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

理论计算性质

JChem

• Acid pKa: 15.499281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4211113
• LogD (pH = 7.4): 2.9429665
• Log P: 2.956951
• 摩尔折射率: 109.5216 cm^3
• 极化性: 37.396866 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.37
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 2