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

• ChemBase编号: 569543
• 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(Cn2nccc2)cccc1
• Canonical SMILES: O=C(c1c(C)[nH]c(c1C)C(=O)C)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H22N4O2/c1-13-18(14(2)23-19(13)15(3)25)20(26)21-11-16-7-4-5-8-17(16)12-24-10-6-9-22-24/h4-10,23H,11-12H2,1-3H3,(H,21,26)
• InChIKey: TYVNIOSLDFXTEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509392
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1947603
• LogD (pH = 7.4): 2.1948528
• Log P: 2.1948838
• 摩尔折射率: 113.3917 cm^3
• 极化性: 37.736317 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.17
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 6