5-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 738977
• 分子式: C13H15N3OS2
• 平均质量: 293.4077
• 单一同位素质量: 293.06565412
• SMILES: N1(C(=O)c2sc(cc2)SCC)Cc2c([nH]cn2)CC1
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C13H15N3OS2/c1-2-18-12-4-3-11(19-12)13(17)16-6-5-9-10(7-16)15-8-14-9/h3-4,8H,2,5-7H2,1H3,(H,14,15)
• InChIKey: VCPULVMRRUGOPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[5-(ethylsulfanyl)thiophene-2-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{[5-(ethylthio)-2-thienyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444677
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1188529
• LogD (pH = 7.4): 1.6333637
• Log P: 1.6500258
• 摩尔折射率: 78.879 cm^3
• 极化性: 29.804035 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.76
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3