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

• ChemBase ID: 409280
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-8-fluoro-4-oxo-1H-quinoline-2-carboxamide
• Synonyms: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.353951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2566314
• LogD (pH = 7.4): 1.9640845
• Log P: 2.2654133
• Molar Refractivity: 113.8154 cm^3
• Polarizability: 37.227783 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -4.46
• Polar Surface Area: 79.78 Å^2
• Rotatable Bonds: 5