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

• ChemBase编号: 406837
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n12c(nnc1CCN(Cc1c(C)cccc1)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCc1nnc2n1CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C21H24N6O/c1-16-4-2-3-5-18(16)15-26-11-8-19-24-25-20(27(19)13-12-26)14-23-21(28)17-6-9-22-10-7-17/h2-7,9-10H,8,11-15H2,1H3,(H,23,28)
• InChIKey: LKQXXZGLDGCYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-methylphenyl)methyl]-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-methylphenyl)methyl]-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-methylbenzyl)-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

• Acid pKa: 14.010132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4639862
• LogD (pH = 7.4): 0.31075215
• Log P: 1.0902293
• 摩尔折射率: 110.1374 cm^3
• 极化性: 40.835175 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5