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

• ChemBase ID: 329214
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: c1(c2c(n(n1)CCCc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCCc1ccccc1
• InChI: InChI=1S/C27H31N5O3/c33-22-10-8-21(9-11-22)17-30-15-12-24-23(18-30)26(27(35)31-16-13-28-25(34)19-31)29-32(24)14-4-7-20-5-2-1-3-6-20/h1-3,5-6,8-11,33H,4,7,12-19H2,(H,28,34)
• InChIKey: DJBAJFKLFAKORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.490428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9653249
• LogD (pH = 7.4): 2.241312
• Log P: 2.3593361
• Molar Refractivity: 146.698 cm^3
• Polarizability: 51.067947 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.65
• LOG S: -3.62
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 7