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

• ChemBase编号: 491528
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc2[nH]c(=O)[nH]c2cc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2)C
• InChI: InChI=1S/C19H25N7O2/c1-11(2)9-15(17-25-24-16-5-6-20-7-8-26(16)17)21-18(27)12-3-4-13-14(10-12)23-19(28)22-13/h3-4,10-11,15,20H,5-9H2,1-2H3,(H,21,27)(H2,22,23,28)
• InChIKey: AGBCLUQMJMDFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5083685
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.3471048
• LogD (pH = 7.4): -0.86195546
• Log P: 0.6819971
• 摩尔折射率: 109.4501 cm^3
• 极化性: 39.3771 Å^3
• 极化表面积: 112.97 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: 5
• 质子供体: 4
• Log P: 0.78
• LOG S: -2.66
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 5