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

• ChemBase ID: 327163
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)NCc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H24N6O/c27-20(18-14-26(25-23-18)17-10-6-1-2-7-11-17)21-12-16-13-22-24-19(16)15-8-4-3-5-9-15/h3-5,8-9,13-14,17H,1-2,6-7,10-12H2,(H,21,27)(H,22,24)
• InChIKey: FKRCFSKDYQAWKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.575069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7858543
• LogD (pH = 7.4): 3.7859416
• Log P: 3.7859688
• Molar Refractivity: 115.6009 cm^3
• Polarizability: 40.370296 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.17
• LOG S: -5.69
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5