N-[1-(4-hydroxyphenyl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 569409
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC(c1ccc(cc1)O)CC
• Canonical SMILES: CCC(c1ccc(cc1)O)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-2-18(14-8-10-16(24)11-9-14)21-20(25)19-12-15(22-23-19)13-26-17-6-4-3-5-7-17/h3-12,18,24H,2,13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: LPBDEPPEODFJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-hydroxyphenyl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(4-hydroxyphenyl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• Synonyms: N-[1-(4-hydroxyphenyl)propyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.953667
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.5842535
• LogD (pH = 7.4): 3.5725958
• Log P: 3.5844047
• Molar Refractivity: 99.8381 cm^3
• Polarizability: 37.808125 Å^3
• Polar Surface Area: 87.24 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: 2.23
• LOG S: -3.09
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7