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

• ChemBase编号: 329552
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n12c(nnc1CCN(C(=O)C(C)(C)C)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O2/c1-19(2,3)18(26)23-10-9-15-21-22-16(24(15)12-11-23)13-20-17(25)14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,25)
• InChIKey: USLIBEUJJOGXCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0963814
• LogD (pH = 7.4): 1.0964372
• Log P: 1.0964379
• 摩尔折射率: 100.6141 cm^3
• 极化性: 37.59787 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -3.83
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4