7-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase ID: 722220
• Molecular Formular: C24H23FN4O3
• Molecular Mass: 434.4628232
• Monoisotopic Mass: 434.17541884
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCc1c(n(nc1)C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNCc2cnn(c2C)C)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C24H23FN4O3/c1-15-19(12-27-28(15)2)11-26-10-18-7-17-8-22-23(32-14-31-22)9-21(17)29(24(18)30)13-16-4-3-5-20(25)6-16/h3-9,12,26H,10-11,13-14H2,1-2H3
• InChIKey: GAERKAOGKKUXCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC Traditional name: 7-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-5-[(3-fluorophenyl)methyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• Synonyms: 7-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(3-fluorobenzyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.1190593
• Log P: 2.7439895
• Molar Refractivity: 130.2206 cm^3
• Polarizability: 44.85399 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3932781

供应商提供(Chembridge)

• Log P: 1.57
• LOG S: -4.38
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1