2-{[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylpyridine

• ChemBase ID: 859609
• Molecular Formular: C21H23ClN4O
• Molecular Mass: 382.88652
• Monoisotopic Mass: 382.15603906
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncc(cc1)CC)COc1cc(Cl)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCc2c(C1)c(n[nH]2)COc1cccc(c1)Cl
• InChI: InChI=1S/C21H23ClN4O/c1-2-15-6-7-17(23-11-15)12-26-9-8-20-19(13-26)21(25-24-20)14-27-18-5-3-4-16(22)10-18/h3-7,10-11H,2,8-9,12-14H2,1H3,(H,24,25)
• InChIKey: MKOBBTRPEDRIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-chlorophenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylpyridine
• IUPAC Traditional name: 2-{[3-(3-chlorophenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-ethylpyridine
• Synonyms: 3-[(3-chlorophenoxy)methyl]-5-[(5-ethyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.306787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0778043
• LogD (pH = 7.4): 3.5499773
• Log P: 3.7485957
• Molar Refractivity: 108.5197 cm^3
• Polarizability: 41.488194 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -3.07
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6