3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 592229
• 分子式: C15H18F3N5OS
• 平均质量: 373.3965296
• 单一同位素质量: 373.11841588
• SMILES: n1c(n(nc1C)CCCNC(=O)Nc1cc(SC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)SC(F)(F)F)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C15H18F3N5OS/c1-10-20-11(2)23(22-10)8-4-7-19-14(24)21-12-5-3-6-13(9-12)25-15(16,17)18/h3,5-6,9H,4,7-8H2,1-2H3,(H2,19,21,24)
• InChIKey: VVULAUSYMDKCMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.274229
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6929526
• LogD (pH = 7.4): 3.6938968
• Log P: 3.6939094
• 摩尔折射率: 103.5769 cm^3
• 极化性: 33.33819 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7