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

• ChemBase ID: 526036
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: c12c(nn(c1CCN(C2)Cc1cnccc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)Cc1cccnc1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C23H28N6O/c1-17(2)14-29-21-7-10-28(15-19-6-4-9-25-12-19)16-20(21)22(27-29)23(30)26-13-18-5-3-8-24-11-18/h3-6,8-9,11-12,17H,7,10,13-16H2,1-2H3,(H,26,30)
• InChIKey: BMDVYSWQLOETGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019322
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55744386
• LogD (pH = 7.4): 1.722293
• Log P: 1.791762
• Molar Refractivity: 129.0603 cm^3
• Polarizability: 44.570393 Å^3
• Polar Surface Area: 75.94 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: 1.63
• LOG S: -4.42
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6