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

• ChemBase ID: 555082
• Molecular Formular: C24H26N6O2
• Molecular Mass: 430.50224
• Monoisotopic Mass: 430.2117241
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccncc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C24H26N6O2/c31-22-17-29(13-11-26-22)24(32)23-20-16-28(14-19-6-9-25-10-7-19)12-8-21(20)30(27-23)15-18-4-2-1-3-5-18/h1-7,9-10H,8,11-17H2,(H,26,31)
• InChIKey: AZNGIQOXOZTRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.665395
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.510301
• LogD (pH = 7.4): 0.6337839
• Log P: 0.7119992
• Molar Refractivity: 133.2042 cm^3
• Polarizability: 45.958267 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.12
• LOG S: -1.95
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5