5-{5-methylimidazo[1,2-a]pyridin-2-yl}-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 409716
• Molecular Formular: C14H17N5
• Molecular Mass: 255.31828
• Monoisotopic Mass: 255.14839557
• SMILES: c1(c2nc(n[nH]2)CC(C)C)nc2n(c1)c(ccc2)C
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C14H17N5/c1-9(2)7-12-16-14(18-17-12)11-8-19-10(3)5-4-6-13(19)15-11/h4-6,8-9H,7H2,1-3H3,(H,16,17,18)
• InChIKey: VHXDFJCEILEFGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-methylimidazo[1,2-a]pyridin-2-yl}-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{5-methylimidazo[1,2-a]pyridin-2-yl}-5-(2-methylpropyl)-2H-1,2,4-triazole
• Synonyms: 2-(3-isobutyl-1H-1,2,4-triazol-5-yl)-5-methylimidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.231351
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0090077
• LogD (pH = 7.4): 3.030909
• Log P: 3.0899792
• Molar Refractivity: 87.0781 cm^3
• Polarizability: 28.543535 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -3.96
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3