N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 409280
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCC1(Cn2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CNC(=O)c2cc(=O)c3c([nH]2)c(F)ccc3)CC1
• InChI: InChI=1S/C20H21FN4O2/c1-12-8-13(2)25(24-12)11-20(6-7-20)10-22-19(27)16-9-17(26)14-4-3-5-15(21)18(14)23-16/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,22,27)(H,23,26)
• InChIKey: PGFARRYHQGLSJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-8-fluoro-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.353951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2566314
• LogD (pH = 7.4): 1.9640845
• Log P: 2.2654133
• 摩尔折射率: 113.8154 cm^3
• 极化性: 37.227783 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: 3.02
• LOG S: -4.46
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5