3-[4-(8-methoxyquinolin-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

• ChemBase ID: 549473
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: c1(c2c3c(nccc3)c(cc2)OC)c(nn(c1C)CCC(=O)N)C
• Canonical SMILES: COc1ccc(c2c1nccc2)c1c(C)nn(c1C)CCC(=O)N
• InChI: InChI=1S/C18H20N4O2/c1-11-17(12(2)22(21-11)10-8-16(19)23)13-6-7-15(24-3)18-14(13)5-4-9-20-18/h4-7,9H,8,10H2,1-3H3,(H2,19,23)
• InChIKey: LCOVYPOCYNKQSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(8-methoxyquinolin-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide
• IUPAC Traditional name: 3-[4-(8-methoxyquinolin-5-yl)-3,5-dimethylpyrazol-1-yl]propanamide
• Synonyms: 3-[4-(8-methoxyquinolin-5-yl)-3,5-dimethyl-1H-pyrazol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.194635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.285193
• LogD (pH = 7.4): 1.287273
• Log P: 1.2872995
• Molar Refractivity: 102.8295 cm^3
• Polarizability: 37.500687 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.78
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5