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

• ChemBase编号: 676674
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: C(c1nc(nc(c1)C)CNC(=O)c1cc(Cn2nccc2)ccc1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)c2cccc(c2)Cn2cccn2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O/c1-12-8-15(18(19,20)21)25-16(24-12)10-22-17(27)14-5-2-4-13(9-14)11-26-7-3-6-23-26/h2-9H,10-11H2,1H3,(H,22,27)
• InChIKey: CSCCWQOPKAYMLG-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-ylmethyl)benzamide
• IUPAC传统名: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.601534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.786808
• LogD (pH = 7.4): 2.7869368
• Log P: 2.7869384
• 摩尔折射率: 104.5299 cm^3
• 极化性: 33.87596 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.41
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6