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

• ChemBase编号: 375432
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: n12c(nnc1CCN(C(=O)c1c(cc(cc1)C)C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nnc2n1CCN(CC2)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C24H28N6O2/c1-17-5-7-20(18(2)14-17)24(32)29-11-9-21-27-28-22(30(21)13-12-29)16-26-23(31)8-6-19-4-3-10-25-15-19/h3-5,7,10,14-15H,6,8-9,11-13,16H2,1-2H3,(H,26,31)
• InChIKey: KNRRKBZIUBLWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.995158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2930124
• LogD (pH = 7.4): 1.3836564
• Log P: 1.3849803
• 摩尔折射率: 124.1601 cm^3
• 极化性: 46.1315 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.24
• LOG S: -5.48
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6