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

• ChemBase ID: 651199
• Molecular Formular: C14H14N6O2S
• Molecular Mass: 330.36496
• Monoisotopic Mass: 330.08989472
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C14H14N6O2S/c21-12-4-2-1-3-9(12)10-7-11(19-18-10)13(22)15-5-6-23-14-16-8-17-20-14/h1-4,7-8,21H,5-6H2,(H,15,22)(H,18,19)(H,16,17,20)
• InChIKey: WOBHDXQSMJEHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3908925
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4679856
• LogD (pH = 7.4): 1.170266
• Log P: 1.4734246
• Molar Refractivity: 89.729 cm^3
• Polarizability: 33.825554 Å^3
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: -0.31
• LOG S: -2.07
• Polar Surface Area: 119.58 Å^2
• Rotatable Bonds: 6