3-(cyclohexylmethyl)-5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 393255
• Molecular Formular: C15H25N3O2S
• Molecular Mass: 311.4429
• Monoisotopic Mass: 311.16674806
• SMILES: c12c(n[nH]c1CCN(S(=O)(=O)CC)C2)CC1CCCCC1
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)c(n[nH]2)CC1CCCCC1
• InChI: InChI=1S/C15H25N3O2S/c1-2-21(19,20)18-9-8-14-13(11-18)15(17-16-14)10-12-6-4-3-5-7-12/h12H,2-11H2,1H3,(H,16,17)
• InChIKey: KLZFZPKHEKPBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylmethyl)-5-(ethanesulfonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-(cyclohexylmethyl)-5-(ethanesulfonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-(cyclohexylmethyl)-5-(ethylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6138731
• LogD (pH = 7.4): 1.6144121
• Log P: 1.614419
• Molar Refractivity: 84.699 cm^3
• Polarizability: 33.019657 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: 2.48
• LOG S: -3.59
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3