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

• ChemBase编号: 335054
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)C)C)CC2)CNC(=O)C1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H28N6O2/c1-14-3-4-16(11-15(14)2)13-26-8-7-18-24-25-19(27(18)10-9-26)12-22-21(29)17-5-6-20(28)23-17/h3-4,11,17H,5-10,12-13H2,1-2H3,(H,22,29)(H,23,28)
• InChIKey: BBHQVIHMNQJPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.078038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1866977
• LogD (pH = 7.4): -0.420279
• Log P: 0.3008246
• 摩尔折射率: 112.1091 cm^3
• 极化性: 41.984547 Å^3
• 极化表面积: 92.15 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: 2
• Log P: -0.4
• LOG S: -2.06
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5