N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 483280
• 分子式: C16H17F4N3O
• 平均质量: 343.3192928
• 单一同位素质量: 343.13077506
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F4N3O/c1-3-4-23-9-14(10(2)22-23)15(24)21-8-11-5-12(16(18,19)20)7-13(17)6-11/h5-7,9H,3-4,8H2,1-2H3,(H,21,24)
• InChIKey: ZKMQWIIWQJMSCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.419251
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.231011
• LogD (pH = 7.4): 3.2311442
• Log P: 3.2311463
• 摩尔折射率: 93.6033 cm^3
• 极化性: 29.538979 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