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

• ChemBase编号: 717335
• 分子式: C14H20N6OS2
• 平均质量: 352.4782
• 单一同位素质量: 352.11400129
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1c(SC(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1SC(C)C)NCCSc1nnnn1C
• InChI: InChI=1S/C14H20N6OS2/c1-10(2)23-12-7-5-4-6-11(12)16-13(21)15-8-9-22-14-17-18-19-20(14)3/h4-7,10H,8-9H2,1-3H3,(H2,15,16,21)
• InChIKey: WULCGIBQPMMTNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.571483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5290992
• LogD (pH = 7.4): 2.5290966
• Log P: 2.5290995
• 摩尔折射率: 110.5201 cm^3
• 极化性: 36.28162 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7