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

• ChemBase编号: 641134
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H24N4O/c1-5-23-15(2)13-19(16(23)3)20(25)22(4)14-17-7-9-18(10-8-17)24-12-6-11-21-24/h6-13H,5,14H2,1-4H3
• InChIKey: AMWKXRCDHUIOBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1409633
• LogD (pH = 7.4): 3.1410198
• Log P: 3.1410205
• 摩尔折射率: 102.6076 cm^3
• 极化性: 38.35873 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.55
• LOG S: -3.83
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5