3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea

• ChemBase编号: 623750
• 分子式: C16H21F3N6O
• 平均质量: 370.3727496
• 单一同位素质量: 370.17289398
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCc1nc(C)cc(n1)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N6O/c1-5-6-25-11(4)14(10(3)24-25)23-15(26)20-8-13-21-9(2)7-12(22-13)16(17,18)19/h7H,5-6,8H2,1-4H3,(H2,20,23,26)
• InChIKey: APUQFVUVXWIOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.380164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5426
• LogD (pH = 7.4): 2.5432389
• Log P: 2.5432913
• 摩尔折射率: 103.3924 cm^3
• 极化性: 32.92611 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.27
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6