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

• ChemBase编号: 636514
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C19H20N4O2/c1-12-17(13(2)22-18(12)14(3)24)19(25)20-11-15-7-4-5-8-16(15)23-10-6-9-21-23/h4-10,22H,11H2,1-3H3,(H,20,25)
• InChIKey: WAOBOJBNJJSGLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.128312
• LogD (pH = 7.4): 2.1283388
• Log P: 2.1283693
• 摩尔折射率: 98.2374 cm^3
• 极化性: 36.648823 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: 1.88
• LOG S: -3.26
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5