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

• ChemBase ID: 407434
• Molecular Formular: C26H28ClN5O2
• Molecular Mass: 477.98582
• Monoisotopic Mass: 477.19315284
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(Cl)cccc1)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccccc1Cl)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H28ClN5O2/c1-2-32-23-12-13-31(25(33)20-10-6-7-11-22(20)27)18-21(23)24(28-32)26(34)30-16-14-29(15-17-30)19-8-4-3-5-9-19/h3-11H,2,12-18H2,1H3
• InChIKey: HQZRFWPMGDSUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-chlorobenzoyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC Traditional name: 1-[5-(2-chlorobenzoyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• Synonyms: 5-(2-chlorobenzoyl)-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): 3.534064
• LogD (pH = 7.4): 3.537649
• Log P: 3.5376947
• Molar Refractivity: 146.3451 cm^3
• Polarizability: 50.069912 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: 2.6
• LOG S: -6.52
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3