3-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-1-{[3-(trifluoromethoxy)phenyl]methyl}urea

• ChemBase编号: 578274
• 分子式: C15H18F3N5O2
• 平均质量: 357.3309296
• 单一同位素质量: 357.1412595
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C(C)C)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C15H18F3N5O2/c1-9(2)23-10(3)20-13(22-23)21-14(24)19-8-11-5-4-6-12(7-11)25-15(16,17)18/h4-7,9H,8H2,1-3H3,(H2,19,21,22,24)
• InChIKey: QXIZOMARGXCAKT-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-{[3-(trifluoromethoxy)phenyl]methyl}urea
• IUPAC传统名: 3-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-1-{[3-(trifluoromethoxy)phenyl]methyl}urea
• 别名: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-N'-[3-(trifluoromethoxy)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.682769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.573245
• LogD (pH = 7.4): 3.573224
• Log P: 3.5732455
• 摩尔折射率: 93.8089 cm^3
• 极化性: 31.043348 Å^3
• 极化表面积: 81.07 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: 3.62
• LOG S: -4.9
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5