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

• ChemBase ID: 841149
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: c12c(nn(c1CCN(C2)Cc1c(Cl)cccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1Cl)C)NCc1ccccc1
• InChI: InChI=1S/C22H23ClN4O/c1-26-20-11-12-27(14-17-9-5-6-10-19(17)23)15-18(20)21(25-26)22(28)24-13-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,24,28)
• InChIKey: GXRQRTSSTWGCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-[(2-chlorophenyl)methyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-benzyl-5-[(2-chlorophenyl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-benzyl-5-(2-chlorobenzyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.091645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5609171
• LogD (pH = 7.4): 3.537083
• Log P: 3.5868485
• Molar Refractivity: 124.4347 cm^3
• Polarizability: 42.70998 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.88
• LOG S: -5.36
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5