N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 830618
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C16H18N6O2/c1-3-22-15(17-9-18-22)10(2)19-16(24)13-8-12(20-21-13)11-6-4-5-7-14(11)23/h4-10,23H,3H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: IOCQSQUHFLPANZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-5-(2-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(2-hydroxyphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81195
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4655523
• LogD (pH = 7.4): 1.4494684
• Log P: 1.4658098
• Molar Refractivity: 101.6027 cm^3
• Polarizability: 34.345135 Å^3
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.51
• LOG S: -1.87
• Polar Surface Area: 108.72 Å^2
• Rotatable Bonds: 5