N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 358937
• Molecular Formular: C22H21FN6O
• Molecular Mass: 404.4401432
• Monoisotopic Mass: 404.17608754
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C22H21FN6O/c23-19-10-8-17(9-11-19)21-18(14-25-27-21)13-24-22(30)20-15-29(28-26-20)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11,14-15H,4,7,12-13H2,(H,24,30)(H,25,27)
• InChIKey: AVIKICNDKCLGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.581967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.142412
• LogD (pH = 7.4): 4.1425076
• Log P: 4.1425343
• Molar Refractivity: 124.1707 cm^3
• Polarizability: 42.904022 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -6.39
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8