4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 857996
• 分子式: C18H14FN3O2
• 平均质量: 323.3210632
• 单一同位素质量: 323.10700492
• SMILES: c1(C2c3c(NC(=O)C2)cc(cc3)O)c(n2nccc2)ccc(c1)F
• Canonical SMILES: O=C1Nc2cc(O)ccc2C(C1)c1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C18H14FN3O2/c19-11-2-5-17(22-7-1-6-20-22)15(8-11)14-10-18(24)21-16-9-12(23)3-4-13(14)16/h1-9,14,23H,10H2,(H,21,24)
• InChIKey: ZKIMRJGSJNPMBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[5-fluoro-2-(pyrazol-1-yl)phenyl]-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-7-hydroxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.20104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8622544
• LogD (pH = 7.4): 2.8556252
• Log P: 2.862397
• 摩尔折射率: 89.3885 cm^3
• 极化性: 33.253067 Å^3
• 极化表面积: 67.15 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: 2.58
• LOG S: -3.77
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2