5-(2,2-dimethylpropanoyl)-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 701860
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C26H31N5O3/c1-26(2,3)25(33)30-14-12-22-21(17-30)23(29-31(22)16-19-7-5-6-13-27-19)24(32)28-15-18-8-10-20(34-4)11-9-18/h5-11,13H,12,14-17H2,1-4H3,(H,28,32)
• InChIKey: DNOGSDVREHFJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,2-dimethylpropanoyl)-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2,2-dimethylpropanoyl)-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2,2-dimethylpropanoyl)-N-(4-methoxybenzyl)-1-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.661448
• LogD (pH = 7.4): 2.714637
• Log P: 2.7153628
• Molar Refractivity: 141.3876 cm^3
• Polarizability: 49.599 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -5.51
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6