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

• ChemBase ID: 492191
• Molecular Formular: C19H21FN6O
• Molecular Mass: 368.4080432
• Monoisotopic Mass: 368.17608754
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCc1n(cnn1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C19H21FN6O/c20-14-8-6-13(7-9-14)16-10-17(24-23-16)19(27)21-11-18-25-22-12-26(18)15-4-2-1-3-5-15/h6-10,12,15H,1-5,11H2,(H,21,27)(H,23,24)
• InChIKey: RUWKPXRMOZBINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.425529
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1890066
• LogD (pH = 7.4): 2.185212
• Log P: 2.1891894
• Molar Refractivity: 101.6001 cm^3
• Polarizability: 38.202232 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: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.29
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5