4-benzyl-3-ethyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepan-5-one

• ChemBase ID: 409053
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(C(=O)N2CC(N(C(=O)CC2)Cc2ccccc2)CC)c2n(nc1)cccc2
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-2-18-16-24(22(28)19-14-23-26-12-7-6-10-20(19)26)13-11-21(27)25(18)15-17-8-4-3-5-9-17/h3-10,12,14,18H,2,11,13,15-16H2,1H3
• InChIKey: QOUQYZBPJYWVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepan-5-one
• Synonyms: 4-benzyl-3-ethyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6486158
• LogD (pH = 7.4): 2.6486263
• Log P: 2.6486266
• Molar Refractivity: 118.8357 cm^3
• Polarizability: 41.592995 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.58
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4