2-(2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethan-1-ol

• ChemBase ID: 656128
• Molecular Formular: C21H22ClN3O2
• Molecular Mass: 383.87128
• Monoisotopic Mass: 383.14005464
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(OCCO)cccc1)c1ccc(cc1)Cl
• Canonical SMILES: OCCOc1ccccc1CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c22-17-7-5-15(6-8-17)21-18-14-25(10-9-19(18)23-24-21)13-16-3-1-2-4-20(16)27-12-11-26/h1-8,26H,9-14H2,(H,23,24)
• InChIKey: BNRCBPFAURSOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(2-{[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethanol
• Synonyms: 2-(2-{[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenoxy)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.313747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3403517
• LogD (pH = 7.4): 3.0274923
• Log P: 3.463835
• Molar Refractivity: 108.5227 cm^3
• Polarizability: 42.599766 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.8
• LOG S: -4.33
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 6