1-(2-chloro-4-fluoro-5-methylphenyl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 603986
• 分子式: C15H19ClFN5O2
• 平均质量: 355.7950632
• 单一同位素质量: 355.12113077
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1c(cc(c(c1)C)F)Cl)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1cc(C)c(cc1Cl)F)C
• InChI: InChI=1S/C15H19ClFN5O2/c1-9-6-13(11(16)7-12(9)17)20-15(23)19-10(2)14-21-18-8-22(14)4-5-24-3/h6-8,10H,4-5H2,1-3H3,(H2,19,20,23)
• InChIKey: SEZIIRCAFJPWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.29492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8253298
• LogD (pH = 7.4): 1.8254308
• Log P: 1.8254374
• 摩尔折射率: 92.1015 cm^3
• 极化性: 33.32213 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: 1.75
• LOG S: -3.29
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6