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

• ChemBase编号: 601283
• 分子式: C13H15F3N6O
• 平均质量: 328.2930096
• 单一同位素质量: 328.12594379
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)Nc1cn(nc1)C)(F)(F)F
• Canonical SMILES: O=C(Nc1cnn(c1)C)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N6O/c1-8-5-10(13(14,15)16)21-11(19-8)3-4-17-12(23)20-9-6-18-22(2)7-9/h5-7H,3-4H2,1-2H3,(H2,17,20,23)
• InChIKey: DLCBRVDXEIVLQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea
• IUPAC传统名: 1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-3-(1-methylpyrazol-4-yl)urea
• 别名: N-(1-methyl-1H-pyrazol-4-yl)-N'-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.415999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5337859
• LogD (pH = 7.4): 1.533785
• Log P: 1.5338259
• 摩尔折射率: 89.078 cm^3
• 极化性: 27.655416 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.42
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5