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

• ChemBase ID: 481801
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCc2c(C1)cn[nH]2)OC
• InChI: InChI=1S/C17H18N6O2/c1-24-14-4-3-5-15(25-2)16(14)13-9-19-22-17(20-13)23-7-6-12-11(10-23)8-18-21-12/h3-5,8-9H,6-7,10H2,1-2H3,(H,18,21)
• InChIKey: ALUBSLYQNVIBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,6-dimethoxyphenyl)-3-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,2,4-triazine
• IUPAC Traditional name: 5-(2,6-dimethoxyphenyl)-3-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-1,2,4-triazine
• Synonyms: 5-[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.015815
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.3341246
• LogD (pH = 7.4): 1.3343706
• Log P: 1.3343738
• Molar Refractivity: 96.2483 cm^3
• Polarizability: 35.911327 Å^3
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -3.85
• Polar Surface Area: 89.05 Å^2
• Rotatable Bonds: 2