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

• ChemBase ID: 313299
• Molecular Formular: C21H19FN6O2
• Molecular Mass: 406.4129632
• Monoisotopic Mass: 406.1553521
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NCc1cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H19FN6O2/c1-30-20-5-3-2-4-19(20)28-13-16(11-24-28)10-23-21(29)18-14-27(26-25-18)12-15-6-8-17(22)9-7-15/h2-9,11,13-14H,10,12H2,1H3,(H,23,29)
• InChIKey: IEAHNLJCJXBDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.58984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.000162
• LogD (pH = 7.4): 3.000167
• Log P: 3.0001922
• Molar Refractivity: 121.188 cm^3
• Polarizability: 41.176273 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.9
• LOG S: -6.23
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 6