3-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 524504
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(C2N(Cc3c(=O)[nH]c4c(c3)cccc4)CCc3c2nc[nH]3)c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)C1N(CCc2c1nc[nH]2)Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C21H22N6O/c1-13-16(10-24-26(13)2)20-19-18(22-12-23-19)7-8-27(20)11-15-9-14-5-3-4-6-17(14)25-21(15)28/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,22,23)(H,25,28)
• InChIKey: OLHYJTLNACFQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(1,5-dimethylpyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-quinolin-2-one
• 别名: 3-{[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.843786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5171104
• LogD (pH = 7.4): 1.3491398
• Log P: 1.4031821
• 摩尔折射率: 121.8915 cm^3
• 极化性: 40.563034 Å^3
• 极化表面积: 78.84 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: 1.01
• LOG S: -2.79
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 3