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

• ChemBase ID: 496235
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1nc([nH]n1)C
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C14H14N6O2/c1-8-16-13(20-17-8)7-15-14(22)12-6-11(18-19-12)9-2-4-10(21)5-3-9/h2-6,21H,7H2,1H3,(H,15,22)(H,18,19)(H,16,17,20)
• InChIKey: SFVAYSQHQGKUEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.791731
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0018648
• LogD (pH = 7.4): 0.98536485
• Log P: 1.0024399
• Molar Refractivity: 81.7686 cm^3
• Polarizability: 30.66548 Å^3
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.99
• LOG S: -1.26
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 4