N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase编号: 373695
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C20H19N5O2/c1-13-22-16-10-14(8-9-18(16)24(13)2)12-21-20(27)17-11-19(26)25(23-17)15-6-4-3-5-7-15/h3-11,23H,12H2,1-2H3,(H,21,27)
• InChIKey: WVZVCUOQXFYVGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.013536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3019844
• LogD (pH = 7.4): 0.2594666
• Log P: 0.31371173
• 摩尔折射率: 113.2006 cm^3
• 极化性: 39.530525 Å^3
• 极化表面积: 79.26 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: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.26
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 4