3-butyl-5-(5-ethoxyfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase ID: 352460
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: c12CN(C(=O)c3oc(cc3)OCC)CCc1[nH]nc2CCCC
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)C(=O)c1ccc(o1)OCC
• InChI: InChI=1S/C17H23N3O3/c1-3-5-6-13-12-11-20(10-9-14(12)19-18-13)17(21)15-7-8-16(23-15)22-4-2/h7-8H,3-6,9-11H2,1-2H3,(H,18,19)
• InChIKey: JTEIYRMJAAIMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-5-(5-ethoxyfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC Traditional name: 3-butyl-5-(5-ethoxyfuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• Synonyms: 3-butyl-5-(5-ethoxy-2-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1002145
• LogD (pH = 7.4): 2.1007938
• Log P: 2.1008012
• Molar Refractivity: 87.8037 cm^3
• Polarizability: 32.907974 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.85
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 6