4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase编号: 673459
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nc(nn1C)C)CN1C(=O)c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C1CN(Cc2nc(nn2C)C)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C15H17N5O2/c1-10-16-13(19(3)17-10)8-20-9-14(21)18(2)12-7-5-4-6-11(12)15(20)22/h4-7H,8-9H2,1-3H3
• InChIKey: OCHKXYIQBHBODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC传统名: 4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3H-1,4-benzodiazepine-2,5-dione
• 别名: 4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21295062
• LogD (pH = 7.4): 0.21299192
• Log P: 0.21299246
• 摩尔折射率: 92.9911 cm^3
• 极化性: 30.08597 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.84
• LOG S: -1.98
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2