3-{[5-(3-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide

• ChemBase ID: 484724
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1(n[nH]c(c1)COc1cc(OC)ccc1)C(=O)NCCC(=O)N
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)NCCC(=O)N
• InChI: InChI=1S/C15H18N4O4/c1-22-11-3-2-4-12(8-11)23-9-10-7-13(19-18-10)15(21)17-6-5-14(16)20/h2-4,7-8H,5-6,9H2,1H3,(H2,16,20)(H,17,21)(H,18,19)
• InChIKey: APBJGFTWKQSZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-(3-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide
• IUPAC Traditional name: 3-{[5-(3-methoxyphenoxymethyl)-1H-pyrazol-3-yl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-5-[(3-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113911
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.025322743
• LogD (pH = 7.4): -0.033325348
• Log P: -0.025218366
• Molar Refractivity: 83.3712 cm^3
• Polarizability: 31.418848 Å^3
• Polar Surface Area: 119.33 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: -1.35
• LOG S: -1.68
• Polar Surface Area: 119.33 Å^2
• Rotatable Bonds: 8