1-[(2-chlorophenyl)methyl]-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 673293
• Molecular Formular: C19H17ClN6O
• Molecular Mass: 380.83088
• Monoisotopic Mass: 380.11523687
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H17ClN6O/c20-16-6-2-1-5-14(16)11-26-13-17(23-24-26)19(27)21-9-8-15-12-25-10-4-3-7-18(25)22-15/h1-7,10,12-13H,8-9,11H2,(H,21,27)
• InChIKey: AMEYBPNLDAGSGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.717814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9097593
• LogD (pH = 7.4): 2.6117132
• Log P: 2.638176
• Molar Refractivity: 115.0071 cm^3
• Polarizability: 38.588478 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -5.58
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6