1-ethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 667608
• 分子式: C17H22F3N5O
• 平均质量: 369.3846896
• 单一同位素质量: 369.17764501
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nc(C)cc(n1)C(F)(F)F)CC(C)C
• InChI: InChI=1S/C17H22F3N5O/c1-5-25-13(8-12(24-25)6-10(2)3)16(26)21-9-15-22-11(4)7-14(23-15)17(18,19)20/h7-8,10H,5-6,9H2,1-4H3,(H,21,26)
• InChIKey: RNXHCKLQBSDUCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: 1-ethyl-3-isobutyl-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.119184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8642886
• LogD (pH = 7.4): 2.8643756
• Log P: 2.8643768
• 摩尔折射率: 102.9114 cm^3
• 极化性: 33.457916 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7