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

• ChemBase ID: 571683
• Molecular Formular: C17H17N3O2S2
• Molecular Mass: 359.46578
• Monoisotopic Mass: 359.0762188
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)Cc1sccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)N1CCc2c(C1)c(n[nH]2)Cc1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c21-24(22,14-6-2-1-3-7-14)20-9-8-16-15(12-20)17(19-18-16)11-13-5-4-10-23-13/h1-7,10H,8-9,11-12H2,(H,18,19)
• InChIKey: OQBXZTDKSLNPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.143232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.664852
• LogD (pH = 7.4): 2.6650627
• Log P: 2.6650653
• Molar Refractivity: 95.8101 cm^3
• Polarizability: 36.82082 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.55
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3