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

• ChemBase ID: 487360
• Molecular Formular: C29H33N5O2
• Molecular Mass: 483.60462
• Monoisotopic Mass: 483.26342532
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)[C@H]1[C@@H](C1)c1ccccc1)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)[C@@H]1C[C@H]1c1ccccc1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C29H33N5O2/c1-2-34-26-13-14-33(28(35)24-19-23(24)21-9-5-3-6-10-21)20-25(26)27(30-34)29(36)32-17-15-31(16-18-32)22-11-7-4-8-12-22/h3-12,23-24H,2,13-20H2,1H3/t23-,24+/m0/s1
• InChIKey: RFXSENFZVODCKF-BJKOFHAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-ethyl-5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC Traditional name: 1-{1-ethyl-5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• Synonyms: 1-ethyl-5-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-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): 3.2764642
• LogD (pH = 7.4): 3.280049
• Log P: 3.2800949
• Molar Refractivity: 152.9126 cm^3
• Polarizability: 53.18369 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.28
• LOG S: -6.68
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4