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

• ChemBase ID: 649826
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nncn1C
• InChI: InChI=1S/C16H18N6O2/c1-22-10-18-21-15(22)7-8-17-16(23)14-9-13(19-20-14)11-3-5-12(24-2)6-4-11/h3-6,9-10H,7-8H2,1-2H3,(H,17,23)(H,19,20)
• InChIKey: NHIUSGOPRQYAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.32631883
• LogD (pH = 7.4): 0.32288286
• Log P: 0.3265584
• Molar Refractivity: 91.5321 cm^3
• Polarizability: 34.41875 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.37
• LOG S: -2.57
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6