N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 793100
• 分子式: C15H15F4N3O
• 平均质量: 329.2927128
• 单一同位素质量: 329.115125
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H15F4N3O/c1-2-3-11-7-13(22-21-11)14(23)20-8-9-4-5-10(6-12(9)16)15(17,18)19/h4-7H,2-3,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: LYFOGPBKYGRZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-propyl-2H-pyrazole-3-carboxamide
• 别名: N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.793355
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2930982
• LogD (pH = 7.4): 3.2915347
• Log P: 3.2932456
• 摩尔折射率: 78.2201 cm^3
• 极化性: 27.809568 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.5
• LOG S: -3.74
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6