5-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 620005
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N5O/c1-4-5-23-10(3)11(7-20-23)14(24)19-8-13-21-9(2)6-12(22-13)15(16,17)18/h6-7H,4-5,8H2,1-3H3,(H,19,24)
• InChIKey: SXEIWPFWHOYFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.466555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.060564
• LogD (pH = 7.4): 2.0606146
• Log P: 2.0606155
• 摩尔折射率: 94.3396 cm^3
• 极化性: 29.838528 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5