{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 342213
• 分子式: C24H22F3N5
• 平均质量: 437.4601896
• 单一同位素质量: 437.18273039
• SMILES: C(c1nc(nc(c1)C)CCNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1)(F)(F)F
• Canonical SMILES: Cc1nc(CCNCc2c[nH]nc2c2ccc(cc2)c2ccccc2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N5/c1-16-13-21(24(25,26)27)31-22(30-16)11-12-28-14-20-15-29-32-23(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,15,28H,11-12,14H2,1H3,(H,29,32)
• InChIKey: UPBWSTLABMUCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2245207
• LogD (pH = 7.4): 3.6307678
• Log P: 5.428078
• 摩尔折射率: 118.574 cm^3
• 极化性: 46.45168 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 14.4756775

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -6.59
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7