1-ethyl-3-methyl-4-(5-{[2-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1H-pyrazole

• ChemBase编号: 745113
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(C2N(Cc3c(SC)cccc3)CCc3c2nc[nH]3)c(nn(c1)CC)C
• Canonical SMILES: CSc1ccccc1CN1CCc2c(C1c1cn(nc1C)CC)nc[nH]2
• InChI: InChI=1S/C20H25N5S/c1-4-25-12-16(14(2)23-25)20-19-17(21-13-22-19)9-10-24(20)11-15-7-5-6-8-18(15)26-3/h5-8,12-13,20H,4,9-11H2,1-3H3,(H,21,22)
• InChIKey: JLMSIULHMPSMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-4-(5-{[2-(methylsulfanyl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-3-methyl-4-(5-{[2-(methylsulfanyl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyrazole
• 别名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-5-[2-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.937577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8897715
• LogD (pH = 7.4): 2.7561374
• Log P: 2.8139904
• 摩尔折射率: 120.3037 cm^3
• 极化性: 41.466553 Å^3
• 极化表面积: 49.74 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: 1.86
• LOG S: -2.46
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5