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

• ChemBase ID: 323200
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1ccc(cc1)C)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCc1ccc(cc1)C)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C27H33N5O2/c1-19(2)17-32-24-12-14-31(25(33)11-10-21-8-6-20(3)7-9-21)18-23(24)26(30-32)27(34)29-16-22-5-4-13-28-15-22/h4-9,13,15,19H,10-12,14,16-18H2,1-3H3,(H,29,34)
• InChIKey: CLVZAWIZHKDMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2316573
• LogD (pH = 7.4): 3.3031719
• Log P: 3.3041856
• Molar Refractivity: 145.2399 cm^3
• Polarizability: 50.679367 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -6.57
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7