3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase ID: 703780
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(=O)[nH]c2c(c1)ccc(c2)F)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C21H27FN4O2/c1-5-26-15(3)19(14(2)24-26)13-25(8-9-28-4)12-17-10-16-6-7-18(22)11-20(16)23-21(17)27/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,23,27)
• InChIKey: FRFCQEIEYSZLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-7-fluoro-1H-quinolin-2-one
• Synonyms: 3-{[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3252576
• LogD (pH = 7.4): 1.9789499
• Log P: 2.3564672
• Molar Refractivity: 122.4035 cm^3
• Polarizability: 40.770256 Å^3
• Polar Surface Area: 59.39 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: 1.84
• LOG S: -3.59
• Polar Surface Area: 63.15 Å^2
• Rotatable Bonds: 8