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

• ChemBase ID: 646421
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCCCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCCCC(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-23-12-7-5-11(6-8-12)13-10-14(19-18-13)16(22)17-9-3-2-4-15(20)21/h5-8,10H,2-4,9H2,1H3,(H,17,22)(H,18,19)(H,20,21)
• InChIKey: SGJLOPXYUJRZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.080612
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.16218165
• LogD (pH = 7.4): -1.5198725
• Log P: 1.5953777
• Molar Refractivity: 84.9654 cm^3
• Polarizability: 33.17259 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.48
• LOG S: -1.92
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 8