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

• ChemBase ID: 423469
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(CO)CCCC
• Canonical SMILES: CCCCC(NC(=O)c1[nH]nc(c1)c1ccccc1O)CO
• InChI: InChI=1S/C16H21N3O3/c1-2-3-6-11(10-20)17-16(22)14-9-13(18-19-14)12-7-4-5-8-15(12)21/h4-5,7-9,11,20-21H,2-3,6,10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: PGQFXQJGKJMKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxyhexan-2-yl)-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-hydroxyhexan-2-yl)-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(hydroxymethyl)pentyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.814125
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.139173
• LogD (pH = 7.4): 2.1231291
• Log P: 2.1393905
• Molar Refractivity: 84.7802 cm^3
• Polarizability: 33.19989 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.75
• LOG S: -1.47
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 7