1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 548852
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C16H19N3O2S/c1-21-12-5-3-4-11(8-12)16-17-13-6-7-19(9-14(13)18-16)15(20)10-22-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: QRFDUOZJOHVDJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(methylsulfanyl)ethanone
• 别名: 2-(3-methoxyphenyl)-5-[(methylthio)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.67917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1000483
• LogD (pH = 7.4): 1.3127968
• Log P: 1.3164005
• 摩尔折射率: 98.647 cm^3
• 极化性: 34.511135 Å^3
• 极化表面积: 58.22 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: 2.13
• LOG S: -3.33
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4