N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 468092
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F)C)C
• InChI: InChI=1S/C19H21FN4O2/c1-11(2)6-15-9-17(24(3)23-15)19(26)21-10-13-7-12-4-5-14(20)8-16(12)22-18(13)25/h4-5,7-9,11H,6,10H2,1-3H3,(H,21,26)(H,22,25)
• InChIKey: YKCUPXGUQMDHDJ-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]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.075866
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3320305
• LogD (pH = 7.4): 2.332116
• Log P: 2.3321178
• 摩尔折射率: 110.5481 cm^3
• 极化性: 35.9842 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.67
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5