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

• ChemBase ID: 337262
• Molecular Formular: C25H24FN5OS
• Molecular Mass: 461.5543632
• Monoisotopic Mass: 461.16855963
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1)Cc1ccccc1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1F)Cc1ccccc1)NCc1nccs1
• InChI: InChI=1S/C25H24FN5OS/c26-21-9-5-4-8-19(21)16-30-12-10-22-20(17-30)24(25(32)28-14-23-27-11-13-33-23)29-31(22)15-18-6-2-1-3-7-18/h1-9,11,13H,10,12,14-17H2,(H,28,32)
• InChIKey: LHLJEMHEPPVOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8074875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5928047
• LogD (pH = 7.4): 3.536441
• Log P: 3.581938
• Molar Refractivity: 138.9943 cm^3
• Polarizability: 47.885868 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: 3.65
• LOG S: -6.08
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7