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

• ChemBase编号: 654824
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C20H22N4O2/c1-12-18(13(2)23-19(12)14(3)25)20(26)22-11-16-7-5-6-8-17(16)24-10-9-21-15(24)4/h5-10,23H,11H2,1-4H3,(H,22,26)
• InChIKey: YGOXLOSDYBFLOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509296
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.97716874
• LogD (pH = 7.4): 1.7951621
• Log P: 1.92878
• 摩尔折射率: 112.2648 cm^3
• 极化性: 38.421555 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.32
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5