1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 783050
• 分子式: C16H20N8O2S
• 平均质量: 388.4474
• 单一同位素质量: 388.14299292
• SMILES: n1(nnnc1C)c1cc(NC(=O)NCc2n(c(nc2)SC)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCc2cnc(n2C)SC)cc(c1)n1nnnc1C
• InChI: InChI=1S/C16H20N8O2S/c1-10-20-21-22-24(10)12-5-11(6-14(7-12)26-3)19-15(25)17-8-13-9-18-16(27-4)23(13)2/h5-7,9H,8H2,1-4H3,(H2,17,19,25)
• InChIKey: IEFOKARDIQIZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-methoxy-5-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-[3-methoxy-5-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-[3-methoxy-5-(5-methyl-1H-tetrazol-1-yl)phenyl]-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.92175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0713701
• LogD (pH = 7.4): 1.1646907
• Log P: 1.166052
• 摩尔折射率: 106.907 cm^3
• 极化性: 39.08453 Å^3
• 极化表面积: 111.78 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: 6
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.0
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 6