1-methyl-3-(propan-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 444583
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O/c1-10(2)13-8-14(22(3)21-13)15(23)20-9-11-6-4-5-7-12(11)16(17,18)19/h4-8,10H,9H2,1-3H3,(H,20,23)
• InChIKey: DQYSCYJJFFXLGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-2-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 3-isopropyl-1-methyl-N-[2-(trifluoromethyl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.339032
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.372561
• LogD (pH = 7.4): 3.3726363
• Log P: 3.3726373
• 摩尔折射率: 93.1932 cm^3
• 极化性: 29.720114 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.61
• LOG S: -3.8
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5