4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

• ChemBase编号: 466095
• 分子式: C17H16F3N5
• 平均质量: 347.3376496
• 单一同位素质量: 347.1357802
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCC(F)(F)F
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)NCC(F)(F)F)C)c1ccccc1
• InChI: InChI=1S/C17H16F3N5/c1-11-15(12(2)25(24-11)13-6-4-3-5-7-13)14-8-9-21-16(23-14)22-10-17(18,19)20/h3-9H,10H2,1-2H3,(H,21,22,23)
• InChIKey: GVGLLGIHDZYQHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 11.4734335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6038864
• LogD (pH = 7.4): 3.6061563
• Log P: 3.6062214
• 摩尔折射率: 91.1793 cm^3
• 极化性: 34.04391 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: 4.08
• LOG S: -5.22
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4