N-(2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide

• ChemBase ID: 690763
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCNC(=O)C
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)NCCNC(=O)C
• InChI: InChI=1S/C15H18N4O3/c1-11(20)16-7-8-17-15(21)14-9-12(18-19-14)10-22-13-5-3-2-4-6-13/h2-6,9H,7-8,10H2,1H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: QIWODWVVXTXERM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide
• IUPAC Traditional name: N-(2-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]formamido}ethyl)acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113059
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.24615766
• LogD (pH = 7.4): 0.23813953
• Log P: 0.24626227
• Molar Refractivity: 81.6954 cm^3
• Polarizability: 30.704367 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.96
• LOG S: -1.9
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7