5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 496959
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1oc(cc1)SC1CCCCC1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C18H23N3O3S/c22-18(23)16-8-14-15(20-11-19-14)10-21(16)9-12-6-7-17(24-12)25-13-4-2-1-3-5-13/h6-7,11,13,16H,1-5,8-10H2,(H,19,20)(H,22,23)
• InChIKey: CBKNGPZZSCQQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{[5-(cyclohexylthio)-2-furyl]methyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2092683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37765905
• LogD (pH = 7.4): 0.084860824
• Log P: 0.5262278
• 摩尔折射率: 96.123 cm^3
• 极化性: 37.52438 Å^3
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -6.19
• 极化表面积: 82.36 Å^2
• 可自由旋转的化学键: 5