N-(1-{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: 776171
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1[nH]c2c(c1)cccc2)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C17H20N6O/c1-11(16-22-21-15-6-7-18-8-9-23(15)16)19-17(24)14-10-12-4-2-3-5-13(12)20-14/h2-5,10-11,18,20H,6-9H2,1H3,(H,19,24)
• InChIKey: PFSCIAGMNUGTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{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-(1-{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-[1-(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: 12.354925
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7546995
• LogD (pH = 7.4): -1.2696729
• Log P: 0.27448657
• 摩尔折射率: 92.8037 cm^3
• 极化性: 35.58303 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.61
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 3