N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 743733
• 分子式: C11H12F3N5
• 平均质量: 271.2416896
• 单一同位素质量: 271.10448007
• SMILES: c1(nn(c(c1)C)CCNc1ncncc1)C(F)(F)F
• Canonical SMILES: Cc1cc(nn1CCNc1ccncn1)C(F)(F)F
• InChI: InChI=1S/C11H12F3N5/c1-8-6-9(11(12,13)14)18-19(8)5-4-16-10-2-3-15-7-17-10/h2-3,6-7H,4-5H2,1H3,(H,15,16,17)
• InChIKey: APRNYGPKABESEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidin-4-amine
• IUPAC传统名: N-{2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl}pyrimidin-4-amine
• 别名: N-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.459625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.578911
• LogD (pH = 7.4): 1.8058994
• Log P: 1.8098122
• 摩尔折射率: 76.9734 cm^3
• 极化性: 22.704824 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.33
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5