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

• ChemBase编号: 564603
• 分子式: C17H14F3N5O
• 平均质量: 361.3211696
• 单一同位素质量: 361.11504475
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CNC(=O)c2c[nH]nc2c2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5O/c1-10-7-13(17(18,19)20)24-14(23-10)9-21-16(26)12-8-22-25-15(12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,21,26)(H,22,25)
• InChIKey: NVFUEIGPAQIYAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.907159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0695271
• LogD (pH = 7.4): 3.0682402
• Log P: 3.069578
• 摩尔折射率: 89.4655 cm^3
• 极化性: 33.394226 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.43
• LOG S: -3.91
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4