1-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 738034
• Molecular Formular: C22H17ClFN5O
• Molecular Mass: 421.8546832
• Monoisotopic Mass: 421.11056609
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H17ClFN5O/c23-18-5-1-15(2-6-18)13-29-14-20(27-28-29)22(30)26-21(17-9-11-25-12-10-17)16-3-7-19(24)8-4-16/h1-12,14,21H,13H2,(H,26,30)
• InChIKey: JYYLVTKUHQSJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-N-[(4-fluorophenyl)(4-pyridinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1363754
• LogD (pH = 7.4): 4.2410774
• Log P: 4.242657
• Molar Refractivity: 123.2938 cm^3
• Polarizability: 42.136074 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -6.58
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6