5-(butane-2-sulfonyl)-3-(2,5-dimethylfuran-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 507623
• Molecular Formular: C16H23N3O3S
• Molecular Mass: 337.43712
• Monoisotopic Mass: 337.14601261
• SMILES: S(=O)(=O)(N1Cc2c(c3c(oc(c3)C)C)n[nH]c2CC1)C(CC)C
• Canonical SMILES: CCC(S(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1cc(oc1C)C)C
• InChI: InChI=1S/C16H23N3O3S/c1-5-11(3)23(20,21)19-7-6-15-14(9-19)16(18-17-15)13-8-10(2)22-12(13)4/h8,11H,5-7,9H2,1-4H3,(H,17,18)
• InChIKey: WHBCLYAZUXYVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(butane-2-sulfonyl)-3-(2,5-dimethylfuran-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 5-(butane-2-sulfonyl)-3-(2,5-dimethylfuran-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 5-(sec-butylsulfonyl)-3-(2,5-dimethyl-3-furyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.625011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.844634
• LogD (pH = 7.4): 1.8446748
• Log P: 1.8446755
• Molar Refractivity: 90.9738 cm^3
• Polarizability: 35.96035 Å^3
• Polar Surface Area: 79.2 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: 2.37
• LOG S: -3.68
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 3