3-phenyl-1-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)pyrrolidine

• ChemBase ID: 648146
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c12c([nH]nc2)CCN(C1)CCN1CC(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H24N4/c1-2-4-15(5-3-1)16-6-8-21(13-16)10-11-22-9-7-18-17(14-22)12-19-20-18/h1-5,12,16H,6-11,13-14H2,(H,19,20)
• InChIKey: KCABKAVUWOSPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(2-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)pyrrolidine
• IUPAC Traditional name: 3-phenyl-1-(2-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)pyrrolidine
• Synonyms: 5-[2-(3-phenyl-1-pyrrolidinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6109437
• LogD (pH = 7.4): -0.20834965
• Log P: 1.8732336
• Molar Refractivity: 91.7123 cm^3
• Polarizability: 34.75905 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -2.27
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4