3-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}butanoic acid

• ChemBase ID: 477295
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NC(CC(=O)O)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NC(CC(=O)O)C
• InChI: InChI=1S/C15H17N3O4/c1-9(6-13(19)20)17-15(21)12-8-16-18-14(12)10-4-3-5-11(7-10)22-2/h3-5,7-9H,6H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)
• InChIKey: WCUJIGMOKCIYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}butanoic acid
• IUPAC Traditional name: 3-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]formamido}butanoic acid
• Synonyms: 3-({[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}amino)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9837282
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.16748957
• LogD (pH = 7.4): -1.8121659
• Log P: 1.3587216
• Molar Refractivity: 80.1507 cm^3
• Polarizability: 31.339645 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.91
• LOG S: -2.19
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 6