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

• ChemBase编号: 769553
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C19H22N4O/c1-4-23-14(2)11-17(15(23)3)19(24)21-12-16-7-5-6-8-18(16)22-10-9-20-13-22/h5-11,13H,4,12H2,1-3H3,(H,21,24)
• InChIKey: SPQXXJOHOIUOTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1198747
• LogD (pH = 7.4): 2.5623174
• Log P: 2.5946906
• 摩尔折射率: 107.2976 cm^3
• 极化性: 36.52487 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.24
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5