2-(ethylsulfanyl)-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 421939
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C(SCC)C)C2
• Canonical SMILES: CCSC(C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H23N3O2S/c1-4-24-12(2)18(22)21-10-9-15-16(11-21)20-17(19-15)13-5-7-14(23-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3,(H,19,20)
• InChIKey: ALWJYMFBOQSKTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-(ethylsulfanyl)-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[2-(ethylthio)propanoyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8767109
• LogD (pH = 7.4): 2.1335764
• Log P: 2.1381948
• 摩尔折射率: 107.9387 cm^3
• 极化性: 38.19315 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 3.01
• LOG S: -4.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5