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

• ChemBase ID: 317475
• Molecular Formular: C24H24F3N5O2
• Molecular Mass: 471.4748696
• Monoisotopic Mass: 471.18820969
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(ccc1F)F)F)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1c(F)ccc(c1F)F)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H24F3N5O2/c1-14(2)12-32-19-7-9-31(24(34)20-17(25)5-6-18(26)21(20)27)13-16(19)22(30-32)23(33)29-11-15-4-3-8-28-10-15/h3-6,8,10,14H,7,9,11-13H2,1-2H3,(H,29,33)
• InChIKey: BWAGLSCILOTKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.903116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.721608
• LogD (pH = 7.4): 2.7931223
• Log P: 2.794136
• Molar Refractivity: 132.1955 cm^3
• Polarizability: 44.194786 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.65
• LOG S: -7.06
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5