4-cyano-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 843712
• 分子式: C15H11F4N3O
• 平均质量: 325.2609528
• 单一同位素质量: 325.08382487
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCc1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCc1cccc(c1F)C(F)(F)F)C
• InChI: InChI=1S/C15H11F4N3O/c1-22-8-9(6-20)5-12(22)14(23)21-7-10-3-2-4-11(13(10)16)15(17,18)19/h2-5,8H,7H2,1H3,(H,21,23)
• InChIKey: ZRSQPBJUIBHROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-1-methylpyrrole-2-carboxamide
• 别名: 4-cyano-N-[2-fluoro-3-(trifluoromethyl)benzyl]-1-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 76.0904 cm^3
• 极化性: 26.880106 Å^3
• 极化表面积: 57.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.02522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8722432
• LogD (pH = 7.4): 2.8722432
• Log P: 2.8722432

Provided by Chembridge

• 极化表面积: 57.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.37