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

• ChemBase ID: 364798
• Molecular Formular: C24H26N6O
• Molecular Mass: 414.50284
• Monoisotopic Mass: 414.21680948
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1nc2c([nH]1)cccc2)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1nc2c([nH]1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C24H26N6O/c1-28(2)24(31)23-18-15-29(16-22-25-19-10-6-7-11-20(19)26-22)13-12-21(18)30(27-23)14-17-8-4-3-5-9-17/h3-11H,12-16H2,1-2H3,(H,25,26)
• InChIKey: JTCMIZWKFBHWIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.121253
• LogD (pH = 7.4): 2.5561318
• Log P: 2.5659044
• Molar Refractivity: 132.7641 cm^3
• Polarizability: 47.015903 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -4.51
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5