8-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinoline

• ChemBase编号: 395287
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: c1(CN2C(c3c([nH]cn3)CC2)c2c3ncccc3ccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1[nH]nc(c1CN1CCc2c(C1c1cccc3c1nccc3)nc[nH]2)C
• InChI: InChI=1S/C21H22N6/c1-13-17(14(2)26-25-13)11-27-10-8-18-20(24-12-23-18)21(27)16-7-3-5-15-6-4-9-22-19(15)16/h3-7,9,12,21H,8,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: MQBZXIOYLDRJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinoline
• IUPAC传统名: 8-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}quinoline
• 别名: 8-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl}quinoline

理论计算性质

JChem

• Acid pKa: 12.934655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1373891
• LogD (pH = 7.4): 2.0048108
• Log P: 2.0625052
• 摩尔折射率: 106.6512 cm^3
• 极化性: 41.376686 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 1.32
• LOG S: -1.93
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3