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

• ChemBase编号: 704935
• 分子式: C14H16F3N5O
• 平均质量: 327.3049496
• 单一同位素质量: 327.13069482
• SMILES: n1(C(C(=O)NCc2nc(C(F)(F)F)cc(n2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5O/c1-3-10(22-6-4-5-19-22)13(23)18-8-12-20-9(2)7-11(21-12)14(15,16)17/h4-7,10H,3,8H2,1-2H3,(H,18,23)
• InChIKey: XJADWBWSFOEBSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.809114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.033283
• LogD (pH = 7.4): 2.0332403
• Log P: 2.0333962
• 摩尔折射率: 87.7636 cm^3
• 极化性: 28.365307 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: 1.53
• LOG S: -2.89
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6