7-fluoro-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline

• ChemBase ID: 497213
• Molecular Formular: C21H23FN4O
• Molecular Mass: 366.4319232
• Monoisotopic Mass: 366.1855896
• SMILES: C(=O)(c1c2c(nc(c3cn(nc3)CCC)c1)cc(cc2)F)N1C(CCC1)C
• Canonical SMILES: CCCn1ncc(c1)c1nc2cc(F)ccc2c(c1)C(=O)N1CCCC1C
• InChI: InChI=1S/C21H23FN4O/c1-3-8-25-13-15(12-23-25)19-11-18(21(27)26-9-4-5-14(26)2)17-7-6-16(22)10-20(17)24-19/h6-7,10-14H,3-5,8-9H2,1-2H3
• InChIKey: JBKGEBAUDBPLHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propyl-1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 7-fluoro-4-(2-methylpyrrolidine-1-carbonyl)-2-(1-propylpyrazol-4-yl)quinoline
• Synonyms: 7-fluoro-4-[(2-methylpyrrolidin-1-yl)carbonyl]-2-(1-propyl-1H-pyrazol-4-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7341893
• LogD (pH = 7.4): 3.734233
• Log P: 3.7342334
• Molar Refractivity: 113.9675 cm^3
• Polarizability: 41.11914 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.66
• LOG S: -5.0
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4