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

• ChemBase编号: 833665
• 分子式: C21H22N6O3
• 平均质量: 406.43778
• 单一同位素质量: 406.17533859
• SMILES: n12c(nnc1CCN(C(=O)COc1ccccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1)COc1ccccc1
• InChI: InChI=1S/C21H22N6O3/c28-20(15-30-17-4-2-1-3-5-17)26-11-8-18-24-25-19(27(18)13-12-26)14-23-21(29)16-6-9-22-10-7-16/h1-7,9-10H,8,11-15H2,(H,23,29)
• InChIKey: ZIBBZPJUQXZDLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.40386736
• 摩尔折射率: 110.7169 cm^3
• 极化性: 41.473984 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.977897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40698662
• LogD (pH = 7.4): -0.4039069

Provided by Chembridge

• Log P: -0.22
• LOG S: -3.65
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1