1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3,3-dimethylbutan-1-one

• ChemBase ID: 369744
• Molecular Formular: C25H35N5O2
• Molecular Mass: 437.5777
• Monoisotopic Mass: 437.27907539
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)CC(C)(C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)CC(C)(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N5O2/c1-5-30-21-11-12-29(22(31)17-25(2,3)4)18-20(21)23(26-30)24(32)28-15-13-27(14-16-28)19-9-7-6-8-10-19/h6-10H,5,11-18H2,1-4H3
• InChIKey: YDOPXUAUVIGBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3,3-dimethylbutan-1-one
• IUPAC Traditional name: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3,3-dimethylbutan-1-one
• Synonyms: 5-(3,3-dimethylbutanoyl)-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): 2.8080156
• LogD (pH = 7.4): 2.8116004
• Log P: 2.8116465
• Molar Refractivity: 139.1214 cm^3
• Polarizability: 48.004456 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: 1.23
• LOG S: -5.76
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4