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

• ChemBase编号: 863477
• 分子式: C13H18N6OS
• 平均质量: 306.38662
• 单一同位素质量: 306.12628023
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)NC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C13H18N6OS/c1-3-10-5-4-6-11(9-10)15-12(20)14-7-8-21-13-16-17-18-19(13)2/h4-6,9H,3,7-8H2,1-2H3,(H2,14,15,20)
• InChIKey: VOAFTDCOLLVUBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.580412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2930453
• LogD (pH = 7.4): 2.293045
• Log P: 2.2930453
• 摩尔折射率: 98.1376 cm^3
• 极化性: 31.319565 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: 2.44
• LOG S: -3.52
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6