8-{[4-(1-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 604676
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(C2N(Cc3c4ncccc4ccc3)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N6/c1-25-11-16(10-24-25)20-19-17(22-13-23-19)7-9-26(20)12-15-5-2-4-14-6-3-8-21-18(14)15/h2-6,8,10-11,13,20H,7,9,12H2,1H3,(H,22,23)
• InChIKey: RAPYHVZYAVORDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(1-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 8-{[4-(1-methylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 8-{[4-(1-methyl-1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline

理论计算性质

JChem

• Acid pKa: 12.937703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92906874
• LogD (pH = 7.4): 1.7972797
• Log P: 1.8552499
• 摩尔折射率: 112.126 cm^3
• 极化性: 39.61146 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.23
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3