N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 819286
• 分子式: C16H17F4N3O
• 平均质量: 343.3192928
• 单一同位素质量: 343.13077506
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H17F4N3O/c1-3-6-23-10(2)13(9-22-23)15(24)21-8-11-4-5-12(7-14(11)17)16(18,19)20/h4-5,7,9H,3,6,8H2,1-2H3,(H,21,24)
• InChIKey: WYDWARPEGVBQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.63739
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.299293
• LogD (pH = 7.4): 3.2993367
• Log P: 3.2993374
• 摩尔折射率: 94.1615 cm^3
• 极化性: 29.540316 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: 3.3
• LOG S: -4.52
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6