2-(4-chlorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 378132
• 分子式: C19H18ClN3O2S
• 平均质量: 387.88312
• 单一同位素质量: 387.08082551
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)c1oc(cc1)CSC)C2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H18ClN3O2S/c1-26-11-14-6-7-17(25-14)19(24)23-9-8-15-16(10-23)22-18(21-15)12-2-4-13(20)5-3-12/h2-7H,8-11H2,1H3,(H,21,22)
• InChIKey: GKSLYAVFRLCTES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-chlorophenyl)-5-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-chlorophenyl)-5-{5-[(methylthio)methyl]-2-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.736717
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7788062
• LogD (pH = 7.4): 3.0100706
• Log P: 3.0140855
• 摩尔折射率: 115.0968 cm^3
• 极化性: 40.116978 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.33
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4