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

• ChemBase编号: 434656
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1c(SC(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1SC(C)C)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H21N5OS2/c1-10(2)23-13-7-5-4-6-12(13)18-14(21)16-8-9-22-15-17-11(3)19-20-15/h4-7,10H,8-9H2,1-3H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: WQHNTSPEESAGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357544
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.512045
• LogD (pH = 7.4): 3.4685605
• Log P: 3.5126448
• 摩尔折射率: 100.5294 cm^3
• 极化性: 37.118923 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.9
• LOG S: -4.24
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7