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

• ChemBase ID: 602763
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O3/c31-20-8-6-19(7-9-20)14-28-12-10-22-21(16-28)24(25(33)29-13-11-26-23(32)17-29)27-30(22)15-18-4-2-1-3-5-18/h1-9,31H,10-17H2,(H,26,32)
• InChIKey: WEGSHZWLCPWDHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.22229433
• LogD (pH = 7.4): 1.5056764
• Log P: 1.6261063
• Molar Refractivity: 137.342 cm^3
• Polarizability: 47.463203 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.95
• LOG S: -2.53
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 5