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

• ChemBase编号: 666836
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-10(2)12-8-13(22(3)21-12)15(23)20-9-11-6-4-5-7-14(11)24-16(17,18)19/h4-8,10H,9H2,1-3H3,(H,20,23)
• InChIKey: PAVNDRNVTMFSQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328152
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9258242
• LogD (pH = 7.4): 3.9258993
• Log P: 3.9259005
• 摩尔折射率: 90.2898 cm^3
• 极化性: 30.485113 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6