4-chloro-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 418945
• 分子式: C14H12ClF3N2O
• 平均质量: 316.7060896
• 单一同位素质量: 316.05902535
• SMILES: c1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)cc(c[nH]1)Cl
• Canonical SMILES: Clc1c[nH]c(c1)C(=O)N(Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C14H12ClF3N2O/c1-20(13(21)12-6-10(15)7-19-12)8-9-4-2-3-5-11(9)14(16,17)18/h2-7,19H,8H2,1H3
• InChIKey: FMLDVRRFSVFCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-chloro-N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrrole-2-carboxamide
• 别名: 4-chloro-N-methyl-N-[2-(trifluoromethyl)benzyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.1235895
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.4774897
• LogD (pH = 7.4): 3.4774818
• Log P: 3.4774897
• 摩尔折射率: 74.9572 cm^3
• 极化性: 27.226156 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.0
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4