N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 724578
• 分子式: C17H14F3N5O
• 平均质量: 361.3211696
• 单一同位素质量: 361.11504475
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cc(n2nccc2)ccc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)c2cccc(c2)n2cccn2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C17H14F3N5O/c1-11-8-14(17(18,19)20)24-15(23-11)10-21-16(26)12-4-2-5-13(9-12)25-7-3-6-22-25/h2-9H,10H2,1H3,(H,21,26)
• InChIKey: RQQDFEUZAAOMCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.843081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.712609
• LogD (pH = 7.4): 2.7126725
• Log P: 2.7126734
• 摩尔折射率: 89.3756 cm^3
• 极化性: 32.757904 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: 2.06
• LOG S: -3.59
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5