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

• ChemBase编号: 590935
• 分子式: C16H15F3N2O
• 平均质量: 308.2983096
• 单一同位素质量: 308.11364777
• SMILES: n1(c(C(=O)NCc2c(C(F)(F)F)cccc2)ccc1)C1CC1
• Canonical SMILES: O=C(c1cccn1C1CC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O/c17-16(18,19)13-5-2-1-4-11(13)10-20-15(22)14-6-3-9-21(14)12-7-8-12/h1-6,9,12H,7-8,10H2,(H,20,22)
• InChIKey: PPAJBJYRJPNANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.630581
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.3390095
• LogD (pH = 7.4): 3.3390095
• Log P: 3.3390095
• 摩尔折射率: 77.3636 cm^3
• 极化性: 28.10174 Å^3
• 极化表面积: 34.03 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: 1
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.5
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5