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

• ChemBase ID: 501448
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)c2oc(cc2)OC)C1)C(c1ccccc1)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)C(=O)c1ccc(o1)OC)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-3-15(14-7-5-4-6-8-14)20-16-13-24(12-11-17(16)22-23-20)21(25)18-9-10-19(26-2)27-18/h4-10,15H,3,11-13H2,1-2H3,(H,22,23)
• InChIKey: YRQSRBCWDZWYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.97599
• LogD (pH = 7.4): 2.976212
• Log P: 2.976215
• Molar Refractivity: 103.1236 cm^3
• Polarizability: 38.791668 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -4.72
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5