1-[5-(2,5-difluorobenzoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase ID: 323656
• Molecular Formular: C26H27F2N5O2
• Molecular Mass: 479.5216864
• Monoisotopic Mass: 479.21328157
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(ccc(c1)F)F)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc(F)ccc1F)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H27F2N5O2/c1-2-33-23-10-11-32(25(34)20-16-18(27)8-9-22(20)28)17-21(23)24(29-33)26(35)31-14-12-30(13-15-31)19-6-4-3-5-7-19/h3-9,16H,2,10-15,17H2,1H3
• InChIKey: BCEITQGDVFZNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2,5-difluorobenzoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC Traditional name: 1-[5-(2,5-difluorobenzoyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• Synonyms: 5-(2,5-difluorobenzoyl)-1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2154233
• LogD (pH = 7.4): 3.219008
• Log P: 3.219054
• Molar Refractivity: 141.9731 cm^3
• Polarizability: 47.572132 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -6.64
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3