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

• ChemBase ID: 623940
• Molecular Formular: C15H13N5
• Molecular Mass: 263.29722
• Monoisotopic Mass: 263.11709544
• SMILES: c1(c2n(nc(c2)C)C)n2c(nn1)ccc1c2cccc1
• Canonical SMILES: Cc1nn(c(c1)c1nnc2n1c1ccccc1cc2)C
• InChI: InChI=1S/C15H13N5/c1-10-9-13(19(2)18-10)15-17-16-14-8-7-11-5-3-4-6-12(11)20(14)15/h3-9H,1-2H3
• InChIKey: XAFFYDSYNQILAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0
• Log P: 2.25
• LOG S: -4.15
• Polar Surface Area: 48.01 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3217152
• LogD (pH = 7.4): 1.3219739
• Log P: 1.3219773
• Molar Refractivity: 100.9543 cm^3
• Polarizability: 30.538063 Å^3
• Polar Surface Area: 48.01 Å^2
• Rotatable Bonds: 1