1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 357744
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3O/c1-15(25)24-13-12-19-18(14-24)21(23-22-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,20H,12-14H2,1H3,(H,22,23)
• InChIKey: LZVIBNZQTNXURB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 5-acetyl-3-(diphenylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8192766
• LogD (pH = 7.4): 2.8194075
• Log P: 2.8194094
• Molar Refractivity: 99.8397 cm^3
• Polarizability: 37.771538 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -4.43
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3