3-cyclohexyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole

• ChemBase ID: 502855
• Molecular Formular: C16H19N5
• Molecular Mass: 281.35556
• Monoisotopic Mass: 281.16404563
• SMILES: c1(c2c(n[nH]c2)C2CCCCC2)n2c(nn1)cccc2C
• Canonical SMILES: Cc1cccc2n1c(nn2)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H19N5/c1-11-6-5-9-14-18-20-16(21(11)14)13-10-17-19-15(13)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3,(H,17,19)
• InChIKey: GMIYQWSCWQEHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 3-cyclohexyl-4-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• Synonyms: 3-(3-cyclohexyl-1H-pyrazol-4-yl)-5-methyl[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.516681
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5722163
• LogD (pH = 7.4): 2.572482
• Log P: 2.5724857
• Molar Refractivity: 95.885 cm^3
• Polarizability: 31.493826 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -3.78
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2