N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-indole-2-carboxamide

• ChemBase编号: 512969
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n12c(nnc1CCNC(=O)c1[nH]c3c(c1)cccc3)CCNCC2
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C17H20N6O/c24-17(14-11-12-3-1-2-4-13(12)20-14)19-8-6-16-22-21-15-5-7-18-9-10-23(15)16/h1-4,11,18,20H,5-10H2,(H,19,24)
• InChIKey: WHJTWNZLEMAABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-1H-indole-2-carboxamide
• 别名: N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370712
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0914226
• LogD (pH = 7.4): -1.6136197
• Log P: -0.057264946
• 摩尔折射率: 93.0092 cm^3
• 极化性: 35.584206 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.04
• LOG S: -2.45
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 4