1-(4-ethoxy-2-fluorophenyl)-3-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 619761
• 分子式: C14H18FN5O2
• 平均质量: 307.3234232
• 单一同位素质量: 307.14445306
• SMILES: n1nc([nH]c1CCNC(=O)Nc1c(cc(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C14H18FN5O2/c1-3-22-10-4-5-12(11(15)8-10)18-14(21)16-7-6-13-17-9(2)19-20-13/h4-5,8H,3,6-7H2,1-2H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: KFVHJLNANIHVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(4-ethoxy-2-fluorophenyl)-N'-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.622329
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.52075994
• LogD (pH = 7.4): 0.52147824
• Log P: 0.5217207
• 摩尔折射率: 82.1733 cm^3
• 极化性: 29.603062 Å^3
• 极化表面积: 91.93 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: 3
• Log P: 0.91
• LOG S: -2.22
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6