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

• ChemBase ID: 476864
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C16H20N4O3/c1-11(2)18-15(21)9-17-16(22)14-8-12(19-20-14)10-23-13-6-4-3-5-7-13/h3-8,11H,9-10H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: PVSWKXXSTMURMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.104076
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8923925
• LogD (pH = 7.4): 0.8842084
• Log P: 0.8924992
• Molar Refractivity: 86.2727 cm^3
• Polarizability: 32.53768 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: 0.07
• LOG S: -2.88
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 7