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

• ChemBase编号: 383901
• 分子式: C12H20N8OS
• 平均质量: 324.4052
• 单一同位素质量: 324.1480783
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCCSc1n(nnn1)C
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCCSc1nnnn1C)C
• InChI: InChI=1S/C12H20N8OS/c1-5-9-8(2)16-19(3)10(9)14-11(21)13-6-7-22-12-15-17-18-20(12)4/h5-7H2,1-4H3,(H2,13,14,21)
• InChIKey: LWCDMDHNYKUDST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94107604
• LogD (pH = 7.4): 0.94156015
• Log P: 0.94156647
• 摩尔折射率: 110.8858 cm^3
• 极化性: 31.725483 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.86
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6