7-fluoro-3-{7-oxo-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-5-yl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 556843
• 分子式: C19H13FN4O2
• 平均质量: 348.3305232
• 单一同位素质量: 348.1022539
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)C1c2c(NC(=O)C1)cc1c(c2)cn[nH]1
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H13FN4O2/c20-11-2-1-9-3-14(19(26)23-15(9)5-11)12-6-18(25)22-17-7-16-10(4-13(12)17)8-21-24-16/h1-5,7-8,12H,6H2,(H,21,24)(H,22,25)(H,23,26)
• InChIKey: UHLAUYFSDAUDSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.969046
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9092102
• LogD (pH = 7.4): 1.9092197
• Log P: 1.9092313
• 摩尔折射率: 97.5981 cm^3
• 极化性: 35.705975 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 1