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

• ChemBase编号: 590693
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1cc(oc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H18F3N3O2/c1-4-5-11-7-12(21(3)20-11)14(22)19-8-10-6-9(2)23-13(10)15(16,17)18/h6-7H,4-5,8H2,1-3H3,(H,19,22)
• InChIKey: ZSKYUWIAPZHEBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242879
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5339355
• LogD (pH = 7.4): 2.5340264
• Log P: 2.5340276
• 摩尔折射率: 90.7603 cm^3
• 极化性: 28.514563 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.0
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 6