1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 849236
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: c1(c(=O)c(cn(c1)CCCc1c([nH]nc1C)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: Cc1[nH]nc(c1CCCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)C
• InChI: InChI=1S/C20H21N3O4/c1-13-16(14(2)22-21-13)9-6-10-23-11-17(20(25)26)19(24)18(12-23)27-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,21,22)(H,25,26)
• InChIKey: SGWFDDORAQRTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8364055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0094453
• LogD (pH = 7.4): -0.4438358
• Log P: 2.254383
• Molar Refractivity: 102.6099 cm^3
• Polarizability: 37.95996 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -3.91
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 7