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

• ChemBase ID: 533406
• Molecular Formular: C24H22N6O2S
• Molecular Mass: 458.53548
• Monoisotopic Mass: 458.15249497
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cnccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)c1cccnc1
• InChI: InChI=1S/C24H22N6O2S/c31-23(27-14-21-26-10-12-33-21)22-19-16-29(24(32)18-7-4-9-25-13-18)11-8-20(19)30(28-22)15-17-5-2-1-3-6-17/h1-7,9-10,12-13H,8,11,14-16H2,(H,27,31)
• InChIKey: XJXVROSSSNHGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692028
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5730437
• LogD (pH = 7.4): 1.5780942
• Log P: 1.5781593
• Molar Refractivity: 136.9501 cm^3
• Polarizability: 46.898884 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.46
• LOG S: -5.87
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6