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

• ChemBase编号: 682009
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C18H22N6O/c1-23-12-14(13-4-2-3-5-15(13)23)18(25)20-9-7-17-22-21-16-6-8-19-10-11-24(16)17/h2-5,12,19H,6-11H2,1H3,(H,20,25)
• InChIKey: JSOSVTWTJKWPHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7877474
• LogD (pH = 7.4): -1.3099407
• Log P: 0.24641
• 摩尔折射率: 98.0284 cm^3
• 极化性: 37.345177 Å^3
• 极化表面积: 76.77 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: 2
• Log P: 0.41
• LOG S: -2.02
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 4