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

• ChemBase编号: 618949
• 分子式: C13H14F3N5OS
• 平均质量: 345.3433696
• 单一同位素质量: 345.08711575
• SMILES: n1(c2cc(NC(=O)NCCSC(F)(F)F)c(cc2)C)cnnc1
• Canonical SMILES: O=C(Nc1cc(ccc1C)n1cnnc1)NCCSC(F)(F)F
• InChI: InChI=1S/C13H14F3N5OS/c1-9-2-3-10(21-7-18-19-8-21)6-11(9)20-12(22)17-4-5-23-13(14,15)16/h2-3,6-8H,4-5H2,1H3,(H2,17,20,22)
• InChIKey: BKKXBORUKAAKNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.514179
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5499635
• LogD (pH = 7.4): 2.5500972
• Log P: 2.5500991
• 摩尔折射率: 95.0527 cm^3
• 极化性: 30.448458 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 3.35
• LOG S: -4.58
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6