2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 447116
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]c3c(c(=O)c2)cccc3)C1)c1ccccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C22H18N4O2/c27-20-12-19(23-17-9-5-4-8-15(17)20)22(28)26-11-10-18-16(13-26)21(25-24-18)14-6-2-1-3-7-14/h1-9,12H,10-11,13H2,(H,23,27)(H,24,25)
• InChIKey: GDNXXZZJCJQROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-quinolin-4-one
• 别名: 2-[(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.273051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0100946
• LogD (pH = 7.4): 2.9591763
• Log P: 3.010887
• 摩尔折射率: 110.3013 cm^3
• 极化性: 41.26636 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.08
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 2