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

• ChemBase编号: 655160
• 分子式: C23H19F3N6O
• 平均质量: 452.4317696
• 单一同位素质量: 452.15724392
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C)c1nc(c2c(C(F)(F)F)cccc2)ccn1
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H19F3N6O/c1-14-6-5-7-16(30-14)12-28-21(33)18-13-29-32(15(18)2)22-27-11-10-20(31-22)17-8-3-4-9-19(17)23(24,25)26/h3-11,13H,12H2,1-2H3,(H,28,33)
• InChIKey: ZWRKBNRZYCTERI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.437763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6324277
• LogD (pH = 7.4): 3.7175798
• Log P: 3.7187846
• 摩尔折射率: 117.4177 cm^3
• 极化性: 43.804585 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -6.99
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5