4-[1-benzyl-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

• ChemBase ID: 432212
• Molecular Formular: C27H31N5O2
• Molecular Mass: 457.56734
• Monoisotopic Mass: 457.24777526
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)CCCc1ccccc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)Cc1ccccc1
• InChI: InChI=1S/C27H31N5O2/c33-25-20-31(17-14-28-25)27(34)26-23-19-30(15-7-12-21-8-3-1-4-9-21)16-13-24(23)32(29-26)18-22-10-5-2-6-11-22/h1-6,8-11H,7,12-20H2,(H,28,33)
• InChIKey: REYYZWACCXJHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.667829
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2328586
• LogD (pH = 7.4): 1.992306
• Log P: 2.6629014
• Molar Refractivity: 144.7171 cm^3
• Polarizability: 50.46052 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.32
• LOG S: -3.57
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7