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

• ChemBase编号: 627590
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C18H21N7O/c26-18(17-16(21-12-22-17)13-4-2-1-3-5-13)20-9-7-15-24-23-14-6-8-19-10-11-25(14)15/h1-5,12,19H,6-11H2,(H,20,26)(H,21,22)
• InChIKey: DIBBCBWHNGANQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.199705
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2997885
• LogD (pH = 7.4): -1.798742
• Log P: -0.47263953
• 摩尔折射率: 99.6417 cm^3
• 极化性: 38.149796 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 1.05
• LOG S: -2.66
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 5