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

• ChemBase编号: 573417
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O2/c1-3-4-12-9-14(22(2)21-12)15(23)20-10-11-5-7-13(8-6-11)24-16(17,18)19/h5-9H,3-4,10H2,1-2H3,(H,20,23)
• InChIKey: HCKIHWJHPTUBDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8273907
• LogD (pH = 7.4): 3.8274815
• Log P: 3.8274827
• 摩尔折射率: 90.3163 cm^3
• 极化性: 30.485172 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7