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

• ChemBase编号: 744892
• 分子式: C12H11F5N6OS
• 平均质量: 382.312356
• 单一同位素质量: 382.0635211
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(c(C(F)(F)F)c(c1)F)F
• Canonical SMILES: O=C(Nc1cc(F)c(c(c1)F)C(F)(F)F)NCCSc1nnnn1C
• InChI: InChI=1S/C12H11F5N6OS/c1-23-11(20-21-22-23)25-3-2-18-10(24)19-6-4-7(13)9(8(14)5-6)12(15,16)17/h4-5H,2-3H2,1H3,(H2,18,19,24)
• InChIKey: FECKOWBHXIZPFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.588226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4983075
• LogD (pH = 7.4): 2.4983048
• Log P: 2.4983075
• 摩尔折射率: 94.9019 cm^3
• 极化性: 28.790817 Å^3
• 极化表面积: 84.73 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: 3.52
• LOG S: -4.99
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6