5-(phenoxymethyl)-N-[2-(propan-2-yloxy)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 328290
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C16H21N3O3/c1-12(2)21-9-8-17-16(20)15-10-13(18-19-15)11-22-14-6-4-3-5-7-14/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: PEUWPZSGAOYGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)-N-[2-(propan-2-yloxy)ethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-(2-isopropoxyethyl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.112009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9507021
• LogD (pH = 7.4): 1.9426647
• Log P: 1.950807
• Molar Refractivity: 84.5127 cm^3
• Polarizability: 32.00235 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.17
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8