3-(4-hydroxyphenyl)-N-(1-methoxybutan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 442146
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)O)CC
• InChI: InChI=1S/C15H19N3O3/c1-3-11(9-21-2)16-15(20)14-8-13(17-18-14)10-4-6-12(19)7-5-10/h4-8,11,19H,3,9H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: BISLIGZKNAOZRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-(1-methoxybutan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(4-hydroxyphenyl)-N-(1-methoxybutan-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(4-hydroxyphenyl)-N-[1-(methoxymethyl)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.147211
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8932608
• LogD (pH = 7.4): 1.8857658
• Log P: 1.8933796
• Molar Refractivity: 80.3294 cm^3
• Polarizability: 31.424229 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.45
• LOG S: -1.11
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6