1-ethyl-3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 467801
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: c1(c(nn(c1)CC)C)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCn1cc(c(n1)C)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O/c1-4-22-7-10(9(3)21-22)13(23)18-6-12-19-8(2)5-11(20-12)14(15,16)17/h5,7H,4,6H2,1-3H3,(H,18,23)
• InChIKey: YSERFMIFPVVQAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-ethyl-3-methyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6114662
• LogD (pH = 7.4): 1.611607
• Log P: 1.6116093
• 摩尔折射率: 89.2574 cm^3
• 极化性: 28.032354 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4