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

• ChemBase编号: 414006
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NC(c1n2c(nn1)CCNCC2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H28N6O/c1-14(2)12-17(20-25-24-19-8-9-22-10-11-27(19)20)23-21(28)16-13-26(3)18-7-5-4-6-15(16)18/h4-7,13-14,17,22H,8-12H2,1-3H3,(H,23,28)
• InChIKey: GKCOQMAPUACFSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1968313
• LogD (pH = 7.4): 0.28831896
• Log P: 1.8322717
• 摩尔折射率: 111.4965 cm^3
• 极化性: 42.871845 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.68
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5