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

• ChemBase编号: 372524
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc2nc([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NC(c1nnc2n1CCNCC2)C
• InChI: InChI=1S/C17H21N7O/c1-10(16-23-22-15-5-6-18-7-8-24(15)16)19-17(25)12-3-4-13-14(9-12)21-11(2)20-13/h3-4,9-10,18H,5-8H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: XZFUPZFGQACPGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.208752
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6506808
• LogD (pH = 7.4): -1.8843801
• Log P: -0.33495364
• 摩尔折射率: 95.1909 cm^3
• 极化性: 36.457684 Å^3
• 极化表面积: 100.52 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: 5
• 质子供体: 3
• Log P: -0.37
• LOG S: -2.67
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 3