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

• ChemBase ID: 538738
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: n1c(n[nH]c1CCNC(=O)c1c[nH]nc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)NCCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C14H14N6O/c21-14(11-8-16-17-9-11)15-7-6-12-18-13(20-19-12)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,21)(H,16,17)(H,18,19,20)
• InChIKey: OIYVCSWWOKZEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.576121
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3959228
• LogD (pH = 7.4): 1.3684781
• Log P: 1.3963155
• Molar Refractivity: 90.6321 cm^3
• Polarizability: 29.459713 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.18
• LOG S: -2.27
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 5