4-{[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline

• ChemBase编号: 630826
• 分子式: C22H24N6
• 平均质量: 372.46616
• 单一同位素质量: 372.2062448
• SMILES: c1(C2N(Cc3c4c(ncc3)cccc4)CCc3c2nc[nH]3)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)C1N(CCc2c1nc[nH]2)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C22H24N6/c1-3-28-13-18(15(2)26-28)22-21-20(24-14-25-21)9-11-27(22)12-16-8-10-23-19-7-5-4-6-17(16)19/h4-8,10,13-14,22H,3,9,11-12H2,1-2H3,(H,24,25)
• InChIKey: KJUMYUMPQSPKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 4-{[4-(1-ethyl-3-methylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 4-{[4-(1-ethyl-3-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: 12.937577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4212687
• LogD (pH = 7.4): 2.2862923
• Log P: 2.343428
• 摩尔折射率: 121.4661 cm^3
• 极化性: 43.219616 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.97
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4