1-[4-(2-methoxyquinolin-3-yl)-3,5-dimethyl-1H-pyrazol-1-yl]propan-2-one

• ChemBase ID: 571496
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: c1(c2c(nc3c(c2)cccc3)OC)c(n(nc1C)CC(=O)C)C
• Canonical SMILES: COc1nc2ccccc2cc1c1c(C)nn(c1C)CC(=O)C
• InChI: InChI=1S/C18H19N3O2/c1-11(22)10-21-13(3)17(12(2)20-21)15-9-14-7-5-6-8-16(14)19-18(15)23-4/h5-9H,10H2,1-4H3
• InChIKey: FFJNXEZUBRXLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methoxyquinolin-3-yl)-3,5-dimethyl-1H-pyrazol-1-yl]propan-2-one
• IUPAC Traditional name: 1-[4-(2-methoxyquinolin-3-yl)-3,5-dimethylpyrazol-1-yl]propan-2-one
• Synonyms: 1-[4-(2-methoxyquinolin-3-yl)-3,5-dimethyl-1H-pyrazol-1-yl]acetone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.941103
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.780056
• LogD (pH = 7.4): 2.7812967
• Log P: 2.7813125
• Molar Refractivity: 100.1725 cm^3
• Polarizability: 36.384613 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -3.83
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4