2-(1H-1,2,3,4-tetrazol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid

• ChemBase编号: 123532
• 分子式: C9H8N4O2S
• 平均质量: 236.25042
• 单一同位素质量: 236.03679652
• SMILES: c1(c(c2c(s1)CCC2)C(=O)O)n1nnnc1
• Canonical SMILES: OC(=O)c1c2CCCc2sc1n1cnnn1
• InChI: InChI=1S/C9H8N4O2S/c14-9(15)7-5-2-1-3-6(5)16-8(7)13-4-10-11-12-13/h4H,1-3H2,(H,14,15)
• InChIKey: RBUWLBYPDYPHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3,4-tetrazol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• IUPAC传统名: 2-(1,2,3,4-tetrazol-1-yl)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylic acid
• 别名: 2-(1H-tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

登记号

• PubChem SID: 162217885
• PubChem CID: 39732824

理论计算性质

• Acid pKa: 3.4516196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2833244
• LogD (pH = 7.4): -1.6344635
• Log P: 1.7548159
• 摩尔折射率: 59.3341 cm^3
• 极化性: 20.832361 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true