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

• ChemBase编号: 460562
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCSCC)c(c(c1)C)C
• Canonical SMILES: CCSCCNC(=O)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C14H20N6OS/c1-4-22-6-5-15-14(21)17-13-8-12(7-10(2)11(13)3)20-9-16-18-19-20/h7-9H,4-6H2,1-3H3,(H2,15,17,21)
• InChIKey: INIUJHVCNXZBJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.3
• LOG S: -3.5
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.210753
• LogD (pH = 7.4): 2.2107525
• Log P: 2.210753
• 摩尔折射率: 93.4354 cm^3
• 极化性: 33.79778 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
• Acid pKa: 13.448725
• 质子受体: 4
• 质子供体: 2