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

• ChemBase ID: 750612
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(non2)cc1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1Oc2c(O1)ccc(c2)c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H17N5O3/c1-3-16-17(24-28-23-16)7-12(1)9-25-6-5-15-14(10-25)20(22-21-15)13-2-4-18-19(8-13)27-11-26-18/h1-4,7-8H,5-6,9-11H2,(H,21,22)
• InChIKey: TVOVLFCBGARQAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395094
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6616993
• LogD (pH = 7.4): 2.310524
• Log P: 2.6808197
• Molar Refractivity: 102.8061 cm^3
• Polarizability: 40.8579 Å^3
• Polar Surface Area: 89.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.19
• LOG S: -2.96
• Polar Surface Area: 89.3 Å^2
• Rotatable Bonds: 3