5-acetyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 505152
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C20H22N4O3/c1-11-17(12(2)23-18(11)13(3)25)20(26)21-9-15-10-22-24-19(15)14-5-7-16(27-4)8-6-14/h5-8,10,23H,9H2,1-4H3,(H,21,26)(H,22,24)
• InChIKey: SQQYQKXHLRVQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-acetyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide
• 别名: 5-acetyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.508714
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2220082
• LogD (pH = 7.4): 2.222108
• Log P: 2.2221391
• 摩尔折射率: 104.7905 cm^3
• 极化性: 39.8414 Å^3
• 极化表面积: 99.87 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: 4
• 质子供体: 3
• Log P: 1.75
• LOG S: -3.37
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 6