2-(4-methoxyphenyl)-5-[1-(methylsulfanyl)propan-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 550298
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(CSC)C
• Canonical SMILES: CSCC(N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC)C
• InChI: InChI=1S/C17H23N3OS/c1-12(11-22-3)20-9-8-15-16(10-20)19-17(18-15)13-4-6-14(21-2)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,18,19)
• InChIKey: FBZMTLKNTOFEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-[1-(methylsulfanyl)propan-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-[1-(methylsulfanyl)propan-2-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-methoxyphenyl)-5-[1-methyl-2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35892192
• LogD (pH = 7.4): 2.1679456
• Log P: 2.6848757
• 摩尔折射率: 103.4403 cm^3
• 极化性: 36.6017 Å^3
• 极化表面积: 41.15 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: 3.16
• LOG S: -3.21
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5