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

• ChemBase编号: 614859
• 分子式: C16H22FN5O2
• 平均质量: 335.3765832
• 单一同位素质量: 335.17575319
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1c(cc(cc1)OCC)F)CC
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NC(c1ncnn1CC)CC
• InChI: InChI=1S/C16H22FN5O2/c1-4-13(15-18-10-19-22(15)5-2)20-16(23)21-14-8-7-11(24-6-3)9-12(14)17/h7-10,13H,4-6H2,1-3H3,(H2,20,21,23)
• InChIKey: RFCFJDZOMWEGFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.701479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4299612
• LogD (pH = 7.4): 2.4299788
• Log P: 2.4299998
• 摩尔折射率: 101.7062 cm^3
• 极化性: 33.243427 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: 2.02
• LOG S: -3.37
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7