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

• ChemBase ID: 504776
• Molecular Formular: C12H12ClN5
• Molecular Mass: 261.71018
• Monoisotopic Mass: 261.07812309
• SMILES: c1(c2c(n(nc2C)C)Cl)n2c(nn1)cccc2C
• Canonical SMILES: Cc1nn(c(c1c1nnc2n1c(C)ccc2)Cl)C
• InChI: InChI=1S/C12H12ClN5/c1-7-5-4-6-9-14-15-12(18(7)9)10-8(2)16-17(3)11(10)13/h4-6H,1-3H3
• InChIKey: GARQXXLLQQMBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9015521
• LogD (pH = 7.4): 0.90171283
• Log P: 0.9017149
• Molar Refractivity: 94.7047 cm^3
• Polarizability: 26.708654 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.35
• LOG S: -2.26
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1