N-(1-hydroxyhexan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 537819
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NC(CO)CCCC
• Canonical SMILES: CCCCC(NC(=O)c1[nH]nc(c1)c1ccc(cc1)OC)CO
• InChI: InChI=1S/C17H23N3O3/c1-3-4-5-13(11-21)18-17(22)16-10-15(19-20-16)12-6-8-14(23-2)9-7-12/h6-10,13,21H,3-5,11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: FYCUGBLCYKKIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-hydroxyhexan-2-yl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(1-hydroxyhexan-2-yl)-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(hydroxymethyl)pentyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454502
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2852151
• LogD (pH = 7.4): 2.281564
• Log P: 2.2852845
• Molar Refractivity: 89.2625 cm^3
• Polarizability: 35.10556 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -2.88
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 8