N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 335064
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nnn(c1)CCc1ccccc1)C
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C21H22N6O2/c1-25-18-9-8-16(12-19(18)26(2)21(25)29)13-22-20(28)17-14-27(24-23-17)11-10-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,28)
• InChIKey: XDYIDKKJRMSIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.689367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4801662
• LogD (pH = 7.4): 2.4801466
• Log P: 2.4801664
• 摩尔折射率: 121.0703 cm^3
• 极化性: 40.785206 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -6.29
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 6