3-(4-methoxyphenyl)-N-[2-(oxan-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 438847
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCC1COCCC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCC1CCCOC1
• InChI: InChI=1S/C18H23N3O3/c1-23-15-6-4-14(5-7-15)16-11-17(21-20-16)18(22)19-9-8-13-3-2-10-24-12-13/h4-7,11,13H,2-3,8-10,12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: XGNRZMCTDGBZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-[2-(oxan-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-methoxyphenyl)-N-[2-(oxan-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-methoxyphenyl)-N-[2-(tetrahydro-2H-pyran-3-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0134385
• LogD (pH = 7.4): 2.009837
• Log P: 2.0135071
• Molar Refractivity: 92.7199 cm^3
• Polarizability: 36.291393 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.41
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6