4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}butanoic acid

• ChemBase ID: 650841
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C15H17N3O4/c1-22-11-6-4-10(5-7-11)12-9-13(18-17-12)15(21)16-8-2-3-14(19)20/h4-7,9H,2-3,8H2,1H3,(H,16,21)(H,17,18)(H,19,20)
• InChIKey: VTRJYUMJYJNBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]formamido}butanoic acid
• IUPAC Traditional name: 4-{[5-(4-methoxyphenyl)-2H-pyrazol-3-yl]formamido}butanoic acid
• Synonyms: 4-({[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}amino)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1156845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.24871226
• LogD (pH = 7.4): -1.9423184
• Log P: 1.1508089
• Molar Refractivity: 80.3644 cm^3
• Polarizability: 31.336517 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.17
• LOG S: -2.87
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 7