1-(diphenylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 402196
• Molecular Formular: C25H22N6O
• Molecular Mass: 422.48178
• Monoisotopic Mass: 422.18550935
• SMILES: n1(nnc(c1)C(=O)NCc1nc2n(c1)cccc2C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCc1cn2c(n1)c(C)ccc2
• InChI: InChI=1S/C25H22N6O/c1-18-9-8-14-30-16-21(27-24(18)30)15-26-25(32)22-17-31(29-28-22)23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-14,16-17,23H,15H2,1H3,(H,26,32)
• InChIKey: PLGKWINJHBJIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(diphenylmethyl)-N-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(diphenylmethyl)-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3897305
• LogD (pH = 7.4): 4.0701866
• Log P: 4.09478
• Molar Refractivity: 134.8269 cm^3
• Polarizability: 46.19795 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: 3.37
• LOG S: -6.93
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6