3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea

• ChemBase编号: 842298
• 分子式: C16H23N5OS
• 平均质量: 333.45172
• 单一同位素质量: 333.16233138
• SMILES: c1(n(cnn1)CCC)CNC(=O)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)NCc1nncn1CCC
• InChI: InChI=1S/C16H23N5OS/c1-3-9-21-12-18-20-15(21)11-17-16(22)19-13-7-5-6-8-14(13)23-10-4-2/h5-8,12H,3-4,9-11H2,1-2H3,(H2,17,19,22)
• InChIKey: MWBNODVRMNHDHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(4-propyl-1,2,4-triazol-3-yl)methyl]-1-[2-(propylsulfanyl)phenyl]urea
• 别名: N-[2-(propylthio)phenyl]-N'-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.54368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.326462
• LogD (pH = 7.4): 2.326576
• Log P: 2.3265805
• 摩尔折射率: 97.855 cm^3
• 极化性: 35.890038 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.03
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8