1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 544345
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)C(CCSC)O)C2
• Canonical SMILES: CSCCC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C17H20ClN3O2S/c1-24-9-7-15(22)17(23)21-8-6-13-14(10-21)20-16(19-13)11-2-4-12(18)5-3-11/h2-5,15,22H,6-10H2,1H3,(H,19,20)
• InChIKey: KHINJENEUULDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-hydroxy-4-(methylsulfanyl)butan-1-one
• 别名: 1-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 11.720132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6321127
• LogD (pH = 7.4): 1.8634686
• Log P: 1.8674865
• 摩尔折射率: 107.7932 cm^3
• 极化性: 38.171005 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.86
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5