1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethan-1-one

• ChemBase ID: 760211
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COC)C(c1ccccc1)c1ccccc1
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-27-15-20(26)25-13-12-19-18(14-25)22(24-23-19)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,21H,12-15H2,1H3,(H,23,24)
• InChIKey: ONVONULRCXAHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[3-(diphenylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-methoxyethanone
• Synonyms: 3-(diphenylmethyl)-5-(methoxyacetyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.645155
• LogD (pH = 7.4): 2.645286
• Log P: 2.6452878
• Molar Refractivity: 106.2931 cm^3
• Polarizability: 40.294827 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -4.22
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4