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

• ChemBase ID: 711475
• Molecular Formular: C25H25N5OS
• Molecular Mass: 443.5639
• Monoisotopic Mass: 443.17798145
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C25H25N5OS/c31-25(27-15-23-26-12-14-32-23)24-21-18-29(16-19-7-3-1-4-8-19)13-11-22(21)30(28-24)17-20-9-5-2-6-10-20/h1-10,12,14H,11,13,15-18H2,(H,27,31)
• InChIKey: ZAZCMBIJMRTIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807488
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6945404
• LogD (pH = 7.4): 3.2092185
• Log P: 3.4392362
• Molar Refractivity: 138.7779 cm^3
• Polarizability: 48.214016 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.51
• LOG S: -5.83
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7