5-(8-hydroxyquinolin-2-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 357284
• 分子式: C19H14N4O2
• 平均质量: 330.34006
• 单一同位素质量: 330.11167571
• SMILES: n1c(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)ccc2c1c(O)ccc2
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H14N4O2/c24-17-3-1-2-10-4-5-14(22-19(10)17)13-7-18(25)21-16-8-15-11(6-12(13)16)9-20-23-15/h1-6,8-9,13,24H,7H2,(H,20,23)(H,21,25)
• InChIKey: GTJICUDOEUQOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(8-hydroxyquinolin-2-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-(8-hydroxyquinolin-2-yl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-(8-hydroxyquinolin-2-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 9.321733
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2354674
• LogD (pH = 7.4): 2.2391498
• Log P: 2.2444763
• 摩尔折射率: 94.3489 cm^3
• 极化性: 37.462456 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.86
• LOG S: -4.58
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 1