5-benzoyl-1-benzyl-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 590112
• Molecular Formular: C25H23N5O2S
• Molecular Mass: 457.54742
• Monoisotopic Mass: 457.157246
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)c1ccccc1
• InChI: InChI=1S/C25H23N5O2S/c31-24(27-15-22-26-12-14-33-22)23-20-17-29(25(32)19-9-5-2-6-10-19)13-11-21(20)30(28-23)16-18-7-3-1-4-8-18/h1-10,12,14H,11,13,15-17H2,(H,27,31)
• InChIKey: DYKXXXDXOMKSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-1-benzyl-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-benzoyl-1-benzyl-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-benzoyl-1-benzyl-N-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 2.7956352
• LogD (pH = 7.4): 2.795829
• Log P: 2.7958317
• Molar Refractivity: 139.107 cm^3
• Polarizability: 47.774765 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.692028
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.56
• LOG S: -6.59
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5