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

• ChemBase编号: 538786
• 分子式: C16H17F4N3O
• 平均质量: 343.3192928
• 单一同位素质量: 343.13077506
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cc(F)ccc1C(F)(F)F)C
• InChI: InChI=1S/C16H17F4N3O/c1-3-4-12-8-14(23(2)22-12)15(24)21-9-10-7-11(17)5-6-13(10)16(18,19)20/h5-8H,3-4,9H2,1-2H3,(H,21,24)
• InChIKey: HHPOMZWGQLXRGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.319147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4168293
• LogD (pH = 7.4): 3.4169204
• Log P: 3.4169216
• 摩尔折射率: 93.4361 cm^3
• 极化性: 29.540125 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.22
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6