1-(3-methylcinnolin-5-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase编号: 728823
• 分子式: C13H13F3N4OS
• 平均质量: 330.3287296
• 单一同位素质量: 330.07621672
• SMILES: c12c(NC(=O)NCCSC(F)(F)F)cccc1nnc(c2)C
• Canonical SMILES: O=C(Nc1cccc2c1cc(C)nn2)NCCSC(F)(F)F
• InChI: InChI=1S/C13H13F3N4OS/c1-8-7-9-10(3-2-4-11(9)20-19-8)18-12(21)17-5-6-22-13(14,15)16/h2-4,7H,5-6H2,1H3,(H2,17,18,21)
• InChIKey: UHIIMUFRBJMCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylcinnolin-5-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(3-methylcinnolin-5-yl)-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• 别名: N-(3-methylcinnolin-5-yl)-N'-{2-[(trifluoromethyl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.669869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.540322
• LogD (pH = 7.4): 2.543181
• Log P: 2.5432198
• 摩尔折射率: 80.223 cm^3
• 极化性: 29.887064 Å^3
• 极化表面积: 66.91 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: 2.95
• LOG S: -4.13
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5