1-[(2-chloro-4-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 313469
• Molecular Formular: C19H16ClFN6O
• Molecular Mass: 398.8213432
• Monoisotopic Mass: 398.10581506
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C19H16ClFN6O/c1-12-2-5-18-23-15(10-26(18)8-12)7-22-19(28)17-11-27(25-24-17)9-13-3-4-14(21)6-16(13)20/h2-6,8,10-11H,7,9H2,1H3,(H,22,28)
• InChIKey: HAGREGHCTZFVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chloro-4-fluorophenyl)methyl]-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chloro-4-fluorobenzyl)-N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.549075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3193018
• LogD (pH = 7.4): 3.030005
• Log P: 3.0572865
• Molar Refractivity: 115.5653 cm^3
• Polarizability: 38.244335 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -5.95
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5