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

• ChemBase ID: 574564
• Molecular Formular: C14H19N3O2S2
• Molecular Mass: 325.44956
• Monoisotopic Mass: 325.09186886
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)Cc1sccc1)C(C)C
• Canonical SMILES: CC(S(=O)(=O)N1CCc2c(C1)c(n[nH]2)Cc1cccs1)C
• InChI: InChI=1S/C14H19N3O2S2/c1-10(2)21(18,19)17-6-5-13-12(9-17)14(16-15-13)8-11-4-3-7-20-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: GBGZAQWEAUVMJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.143358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.628087
• LogD (pH = 7.4): 1.6282979
• Log P: 1.6283007
• Molar Refractivity: 85.0761 cm^3
• Polarizability: 32.81631 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: 1.81
• LOG S: -3.12
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3