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

• ChemBase ID: 729153
• Molecular Formular: C18H21N3O2S2
• Molecular Mass: 375.50824
• Monoisotopic Mass: 375.10751893
• SMILES: c12c(n[nH]c1CCN(C2)C1CSCCSC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CSCC(CS1)N1CCc2c(C1)c(n[nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O2S2/c1-2-16-17(23-11-22-16)7-12(1)18-14-8-21(4-3-15(14)19-20-18)13-9-24-5-6-25-10-13/h1-2,7,13H,3-6,8-11H2,(H,19,20)
• InChIKey: XSVBRRQNELVPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41150606
• LogD (pH = 7.4): 2.1068408
• Log P: 2.5599334
• Molar Refractivity: 104.4761 cm^3
• Polarizability: 41.38735 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -3.78
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 2