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

• ChemBase编号: 832881
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: n1(C(C(=O)NCCc2nc(C(F)(F)F)cc(n2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N5O/c1-3-11(23-8-4-6-20-23)14(24)19-7-5-13-21-10(2)9-12(22-13)15(16,17)18/h4,6,8-9,11H,3,5,7H2,1-2H3,(H,19,24)
• InChIKey: CLVSAZCISBCUAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.227329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2240543
• LogD (pH = 7.4): 2.2241745
• Log P: 2.2241766
• 摩尔折射率: 92.463 cm^3
• 极化性: 30.173658 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7