4-{[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

• ChemBase ID: 853002
• Molecular Formular: C20H19N5O
• Molecular Mass: 345.39776
• Monoisotopic Mass: 345.15896025
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c2c(non2)ccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1n[nH]c2c1CN(CC2)Cc1cccc2c1non2
• InChI: InChI=1S/C20H19N5O/c1-13-5-2-3-7-15(13)20-16-12-25(10-9-17(16)21-22-20)11-14-6-4-8-18-19(14)24-26-23-18/h2-8H,9-12H2,1H3,(H,21,22)
• InChIKey: LFTPMGVGSRXRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• IUPAC Traditional name: 4-{[3-(2-methylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole
• Synonyms: 4-{[3-(2-methylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-2,1,3-benzoxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405187
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5922816
• LogD (pH = 7.4): 3.2243652
• Log P: 3.5710077
• Molar Refractivity: 102.0804 cm^3
• Polarizability: 40.20246 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -3.96
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 3