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

• ChemBase编号: 782334
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN4O/c1-5-24-14(2)10-19(15(24)3)20(26)23(4)12-16-11-22-25(13-16)18-8-6-17(21)7-9-18/h6-11,13H,5,12H2,1-4H3
• InChIKey: LDBXAFJRYFLVKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,5-trimethyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,2,5-trimethylpyrrole-3-carboxamide
• 别名: 1-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,2,5-trimethyl-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): 3.2836912
• LogD (pH = 7.4): 3.2837222
• Log P: 3.2837226
• 摩尔折射率: 102.824 cm^3
• 极化性: 38.004017 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: 2.6
• LOG S: -4.0
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5