1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 713019
• 分子式: C15H18F3N5O2
• 平均质量: 357.3309296
• 单一同位素质量: 357.1412595
• SMILES: c1(C(F)(F)F)c(ccc(NC(=O)NCCc2n(cnn2)C)c1)OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)NCCc1nncn1C
• InChI: InChI=1S/C15H18F3N5O2/c1-3-25-12-5-4-10(8-11(12)15(16,17)18)21-14(24)19-7-6-13-22-20-9-23(13)2/h4-5,8-9H,3,6-7H2,1-2H3,(H2,19,21,24)
• InChIKey: OHHHIMSQCWEVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-N'-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.920479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3573078
• LogD (pH = 7.4): 1.3574764
• Log P: 1.3574786
• 摩尔折射率: 88.3866 cm^3
• 极化性: 31.101347 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.01
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7