N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 672720
• 分子式: C17H18F4N4O
• 平均质量: 370.3446328
• 单一同位素质量: 370.1416741
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C17H18F4N4O/c18-12-6-2-1-5-11(12)14(25-7-3-4-8-25)10-22-16(26)13-9-15(24-23-13)17(19,20)21/h1-2,5-6,9,14H,3-4,7-8,10H2,(H,22,26)(H,23,24)
• InChIKey: QSSHSBAAUSCLTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.410533
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.00773
• LogD (pH = 7.4): 2.5511687
• Log P: 2.6427367
• 摩尔折射率: 89.259 cm^3
• 极化性: 32.326733 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6