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

• ChemBase ID: 597601
• Molecular Formular: C26H27N5OS
• Molecular Mass: 457.59048
• Monoisotopic Mass: 457.19363151
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)C)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: Cc1ccc(cc1)CN1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)NCc1nccs1
• InChI: InChI=1S/C26H27N5OS/c1-19-7-9-21(10-8-19)16-30-13-11-23-22(18-30)25(26(32)28-15-24-27-12-14-33-24)29-31(23)17-20-5-3-2-4-6-20/h2-10,12,14H,11,13,15-18H2,1H3,(H,28,32)
• InChIKey: PAKFLSAYQDPCHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-benzyl-5-(4-methylbenzyl)-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): 2.2124271
• LogD (pH = 7.4): 3.724536
• Log P: 3.9526575
• Molar Refractivity: 143.8191 cm^3
• Polarizability: 49.978157 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: 4.01
• LOG S: -6.39
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7