3-[2-(ethylsulfanyl)ethyl]-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 488203
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)NCCSCC)c(cc1)C
• Canonical SMILES: CCSCCNC(=O)Nc1cc(ccc1C)c1nnn(n1)C
• InChI: InChI=1S/C14H20N6OS/c1-4-22-8-7-15-14(21)16-12-9-11(6-5-10(12)2)13-17-19-20(3)18-13/h5-6,9H,4,7-8H2,1-3H3,(H2,15,16,21)
• InChIKey: BXTBYODOFJHHRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethylsulfanyl)ethyl]-1-[2-methyl-5-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[2-(ethylsulfanyl)ethyl]-1-[2-methyl-5-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• 别名: N-[2-(ethylthio)ethyl]-N'-[2-methyl-5-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.410623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9640203
• LogD (pH = 7.4): 2.9640198
• Log P: 2.9640203
• 摩尔折射率: 114.0375 cm^3
• 极化性: 33.796093 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.67
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6