4-benzyl-3-(2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperazin-2-one

• ChemBase ID: 479224
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12c([nH]nc2CC)CCN(C(=O)CC2N(Cc3ccccc3)CCNC2=O)C1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CC1C(=O)NCCN1Cc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-17-16-14-26(10-8-18(16)24-23-17)20(27)12-19-21(28)22-9-11-25(19)13-15-6-4-3-5-7-15/h3-7,19H,2,8-14H2,1H3,(H,22,28)(H,23,24)
• InChIKey: KZBUXEPMRGMFAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-(2-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperazin-2-one
• IUPAC Traditional name: 4-benzyl-3-(2-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperazin-2-one
• Synonyms: 4-benzyl-3-[2-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.829875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25926057
• LogD (pH = 7.4): 0.74348736
• Log P: 0.79694754
• Molar Refractivity: 108.396 cm^3
• Polarizability: 41.231754 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.49
• LOG S: -3.25
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 5