3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}urea

• ChemBase编号: 777644
• 分子式: C14H17F3N6O
• 平均质量: 342.3195896
• 单一同位素质量: 342.14159385
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6O/c1-8(2)23-9(3)20-12(22-23)21-13(24)19-7-10-4-5-11(18-6-10)14(15,16)17/h4-6,8H,7H2,1-3H3,(H2,19,21,22,24)
• InChIKey: HJEBPSNPJPWMSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-{[6-(trifluoromethyl)pyridin-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.682683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1881413
• LogD (pH = 7.4): 2.1881385
• Log P: 2.1881604
• 摩尔折射率: 94.1834 cm^3
• 极化性: 29.464441 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: 2.13
• LOG S: -3.51
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4