N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 865560
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c27-20(19-15-26(24-23-19)18-9-5-2-6-10-18)21-11-17-12-22-25(14-17)13-16-7-3-1-4-8-16/h1,3-4,7-8,12,14-15,18H,2,5-6,9-11,13H2,(H,21,27)
• InChIKey: CPIVILUZSWFSNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-1-cyclohexyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-cyclohexyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.598328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1564052
• LogD (pH = 7.4): 3.1564484
• Log P: 3.1564736
• Molar Refractivity: 126.0643 cm^3
• Polarizability: 38.94435 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -6.19
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6