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

• ChemBase ID: 696063
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC(=O)NC1CC1
• Canonical SMILES: O=C(c1cc([nH]n1)COc1ccccc1)NCC(=O)NC1CC1
• InChI: InChI=1S/C16H18N4O3/c21-15(18-11-6-7-11)9-17-16(22)14-8-12(19-20-14)10-23-13-4-2-1-3-5-13/h1-5,8,11H,6-7,9-10H2,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: VFJOFQJJLSDCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.104075
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.58457404
• LogD (pH = 7.4): 0.57638997
• Log P: 0.5846808
• Molar Refractivity: 84.3165 cm^3
• Polarizability: 31.820387 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: -0.45
• LOG S: -2.42
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7