5-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase ID: 623112
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1ccc(OC23CN(CC2)CCC3)cc1
• Canonical SMILES: [nH]1cc2c(n1)CCN(C2)Cc1ccc(cc1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C20H26N4O/c1-7-20(8-11-23(9-1)15-20)25-18-4-2-16(3-5-18)13-24-10-6-19-17(14-24)12-21-22-19/h2-5,12H,1,6-11,13-15H2,(H,21,22)
• InChIKey: NYCMFCXIOKOLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-1-azabicyclo[3.2.1]octane
• Synonyms: 5-[4-(1-azabicyclo[3.2.1]oct-5-yloxy)benzyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5720189
• LogD (pH = 7.4): -0.72610486
• Log P: 2.151753
• Molar Refractivity: 100.112 cm^3
• Polarizability: 38.4465 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -2.25
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4