N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 757176
• 分子式: C20H15FN4O2
• 平均质量: 362.3571032
• 单一同位素质量: 362.11790396
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H15FN4O2/c21-15-7-6-13-8-14(19(26)24-17(13)9-15)10-22-20(27)16-11-23-25-18(16)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,22,27)(H,23,25)(H,24,26)
• InChIKey: VQOPTKLRWQUNFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.92261
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7579792
• LogD (pH = 7.4): 2.75673
• Log P: 2.7580225
• 摩尔折射率: 101.8508 cm^3
• 极化性: 37.83625 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4