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

• ChemBase ID: 484835
• Molecular Formular: C14H14N6O
• Molecular Mass: 282.30056
• Monoisotopic Mass: 282.1229091
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1ccc(n2ncnc2)cc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C14H14N6O/c1-10-6-13(19-18-10)14(21)16-7-11-2-4-12(5-3-11)20-9-15-8-17-20/h2-6,8-9H,7H2,1H3,(H,16,21)(H,18,19)
• InChIKey: GMNCTNBYMOKGIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.872084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5266039
• LogD (pH = 7.4): 0.5254598
• Log P: 0.52688944
• Molar Refractivity: 80.3379 cm^3
• Polarizability: 29.37335 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -2.64
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4