2-methylpropyl 3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase ID: 576602
• Molecular Formular: C15H25N3O2
• Molecular Mass: 279.3779
• Monoisotopic Mass: 279.19467706
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)OCC(C)C)CC(C)C
• Canonical SMILES: CC(COC(=O)N1CCc2c(C1)c(n[nH]2)CC(C)C)C
• InChI: InChI=1S/C15H25N3O2/c1-10(2)7-14-12-8-18(6-5-13(12)16-17-14)15(19)20-9-11(3)4/h10-11H,5-9H2,1-4H3,(H,16,17)
• InChIKey: IOTJYTUYFYZQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC Traditional name: 2-methylpropyl 3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• Synonyms: isobutyl 3-isobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436609
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6034396
• LogD (pH = 7.4): 2.60399
• Log P: 2.6039972
• Molar Refractivity: 79.5926 cm^3
• Polarizability: 30.328373 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -4.26
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5