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

• ChemBase ID: 623363
• Molecular Formular: C24H25N7O2S
• Molecular Mass: 475.566
• Monoisotopic Mass: 475.17904408
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)C)C)C2)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1)C
• InChI: InChI=1S/C24H25N7O2S/c1-16-12-20(29(2)27-16)24(33)30-10-8-19-18(15-30)22(23(32)26-13-21-25-9-11-34-21)28-31(19)14-17-6-4-3-5-7-17/h3-7,9,11-12H,8,10,13-15H2,1-2H3,(H,26,32)
• InChIKey: IQEKNVQPNGXDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.692022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2747471
• LogD (pH = 7.4): 1.2750589
• Log P: 1.275063
• Molar Refractivity: 152.4794 cm^3
• Polarizability: 48.158504 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.69
• LOG S: -6.99
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 6