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

• ChemBase ID: 569198
• Molecular Formular: C27H27N5O2S
• Molecular Mass: 485.60058
• Monoisotopic Mass: 485.18854613
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1sc2c(c1)cccc2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1cc2c(s1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H27N5O2S/c33-25-18-31(13-11-28-25)27(34)26-22-17-30(16-21-14-20-8-4-5-9-24(20)35-21)12-10-23(22)32(29-26)15-19-6-2-1-3-7-19/h1-9,14H,10-13,15-18H2,(H,28,33)
• InChIKey: BYEOQAOPAJLQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.60926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9272278
• LogD (pH = 7.4): 2.5726306
• Log P: 2.9381359
• Molar Refractivity: 148.4853 cm^3
• Polarizability: 53.014984 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.87
• LOG S: -3.89
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5