3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-(2-methylpropyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 355059
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCCCn1nc(cc1C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)c(CNCCCn2nc(cc2C)C)cc2c1cc(F)cc2)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)14-26-21-12-20(23)7-6-18(21)11-19(22(26)28)13-24-8-5-9-27-17(4)10-16(3)25-27/h6-7,10-12,15,24H,5,8-9,13-14H2,1-4H3
• InChIKey: DPJGPEMYRPZSEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-(2-methylpropyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-(2-methylpropyl)quinolin-2-one
• Synonyms: 3-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-7-fluoro-1-isobutyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16210726
• LogD (pH = 7.4): 1.2607836
• Log P: 2.9091637
• Molar Refractivity: 122.5186 cm^3
• Polarizability: 41.90575 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -5.45
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 7