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

• ChemBase ID: 764180
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c([nH]cc2)cc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)cc[nH]2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C26H28N6O2/c1-17(2)15-32-23-8-11-31(26(34)20-5-6-22-19(12-20)7-10-28-22)16-21(23)24(30-32)25(33)29-14-18-4-3-9-27-13-18/h3-7,9-10,12-13,17,28H,8,11,14-16H2,1-2H3,(H,29,33)
• InChIKey: PAVDBQNHNYVRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.392264
• LogD (pH = 7.4): 2.4637785
• Log P: 2.464792
• Molar Refractivity: 142.6328 cm^3
• Polarizability: 50.216087 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -6.72
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5