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

• ChemBase编号: 592565
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1cc(n[nH]1)c1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H19N5O3/c1-24-17-8-3-12(9-18(17)25(2)20(24)28)11-21-19(27)16-10-15(22-23-16)13-4-6-14(26)7-5-13/h3-10,26H,11H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: DCHYCDJIZAFMCB-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]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.147623
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9877745
• LogD (pH = 7.4): 1.9802864
• Log P: 1.9878931
• 摩尔折射率: 105.1243 cm^3
• 极化性: 40.07298 Å^3
• 极化表面积: 101.56 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: 4
• 质子供体: 3
• Log P: 0.89
• LOG S: -2.13
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 4