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

• ChemBase ID: 364001
• Molecular Formular: C25H25FN4O3
• Molecular Mass: 448.4894032
• Monoisotopic Mass: 448.1910689
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCc1c(n(nc1C)C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNCc2c(C)nn(c2C)C)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C25H25FN4O3/c1-15-21(16(2)29(3)28-15)12-27-11-19-8-18-9-23-24(33-14-32-23)10-22(18)30(25(19)31)13-17-5-4-6-20(26)7-17/h4-10,27H,11-14H2,1-3H3
• InChIKey: FXLTVIUSNKPQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4848509
• LogD (pH = 7.4): 2.215275
• Log P: 2.8753595
• Molar Refractivity: 134.8121 cm^3
• Polarizability: 46.611927 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.79
• LOG S: -4.87
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 6