2-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)benzonitrile

• ChemBase编号: 519374
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c12C(N(Cc3c(C#N)cccc3)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccccc1C#N
• InChI: InChI=1S/C17H20N4S/c1-22-9-7-16-17-15(19-12-20-17)6-8-21(16)11-14-5-3-2-4-13(14)10-18/h2-5,12,16H,6-9,11H2,1H3,(H,19,20)
• InChIKey: FTEHHIAAYWUWRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4277163
• LogD (pH = 7.4): 2.3280196
• Log P: 2.4095945
• 摩尔折射率: 92.2476 cm^3
• 极化性: 35.235874 Å^3
• 极化表面积: 55.71 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: 1.52
• LOG S: -3.04
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 5