3-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 820172
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c12c(n[nH]c1CCN(C2)Cc1sccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1csc(c1)CN1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N3O2S/c1-2-13(24-7-1)9-21-6-5-15-14(10-21)18(20-19-15)12-3-4-16-17(8-12)23-11-22-16/h1-4,7-8H,5-6,9-11H2,(H,19,20)
• InChIKey: WOLUYZVDTSLMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-5-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(1,3-benzodioxol-5-yl)-5-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75046223
• LogD (pH = 7.4): 2.517458
• Log P: 3.2436783
• Molar Refractivity: 93.6192 cm^3
• Polarizability: 36.866806 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.45
• LOG S: -3.37
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3