2-[5-(1-{[1-(3-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 316090
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c1(n(nnn1)c1cc(ccc1)C)SC(c1n(ncn1)CCO)C
• Canonical SMILES: OCCn1ncnc1C(Sc1nnnn1c1cccc(c1)C)C
• InChI: InChI=1S/C14H17N7OS/c1-10-4-3-5-12(8-10)21-14(17-18-19-21)23-11(2)13-15-9-16-20(13)6-7-22/h3-5,8-9,11,22H,6-7H2,1-2H3
• InChIKey: HTWLHPFIJFJVSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-{[1-(3-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}ethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(1-{[1-(3-methylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}ethyl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(1-{[1-(3-methylphenyl)-1H-tetrazol-5-yl]thio}ethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.382051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.94282
• LogD (pH = 7.4): 1.9428664
• Log P: 1.942867
• 摩尔折射率: 103.2172 cm^3
• 极化性: 33.950912 Å^3
• 极化表面积: 94.54 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: 1
• Log P: 1.93
• LOG S: -3.27
• 极化表面积: 94.54 Å^2
• 可自由旋转的化学键: 6