1-(2-fluoro-4-methoxyphenyl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea

• ChemBase编号: 538179
• 分子式: C12H15FN6O2S
• 平均质量: 326.3499032
• 单一同位素质量: 326.09612297
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C12H15FN6O2S/c1-19-12(16-17-18-19)22-6-5-14-11(20)15-10-4-3-8(21-2)7-9(10)13/h3-4,7H,5-6H2,1-2H3,(H2,14,15,20)
• InChIKey: KELOFVJOGKZVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methoxyphenyl)-3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(2-fluoro-4-methoxyphenyl)-3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}urea
• 别名: N-(2-fluoro-4-methoxyphenyl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.748741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3200856
• LogD (pH = 7.4): 1.3200674
• Log P: 1.3200859
• 摩尔折射率: 95.175 cm^3
• 极化性: 30.044157 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.52
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6