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

• ChemBase编号: 778513
• 分子式: C13H15ClFN5O
• 平均质量: 311.7425032
• 单一同位素质量: 311.09491603
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cc(c(cc1)F)Cl)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C13H15ClFN5O/c1-2-20-8-17-19-12(20)5-6-16-13(21)18-9-3-4-11(15)10(14)7-9/h3-4,7-8H,2,5-6H2,1H3,(H2,16,18,21)
• InChIKey: SLDHCMDXLUDNGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.567153
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3838861
• LogD (pH = 7.4): 1.3840456
• Log P: 1.384048
• 摩尔折射率: 80.9709 cm^3
• 极化性: 29.014503 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.81
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5