N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 502209
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15-23-16(2)27(25-15)12-6-11-22-21(28)18-9-10-20-24-19(14-26(20)13-18)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12H2,1-2H3,(H,22,28)
• InChIKey: MRWXXBUXUSJURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.243186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.092249
• LogD (pH = 7.4): 2.2834554
• Log P: 2.2865584
• Molar Refractivity: 120.7727 cm^3
• Polarizability: 41.638927 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: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.48
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 6