1-{5-benzoyl-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine

• ChemBase ID: 421084
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24N4O2/c1-2-24-17-10-13-23(19(25)15-8-4-3-5-9-15)14-16(17)18(21-24)20(26)22-11-6-7-12-22/h3-5,8-9H,2,6-7,10-14H2,1H3
• InChIKey: XSZYPYZFMGZZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-benzoyl-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-{5-benzoyl-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• Synonyms: 5-benzoyl-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.6012077
• Log P: 1.6012077
• Molar Refractivity: 112.5327 cm^3
• Polarizability: 37.446518 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.601207

供应商提供(Chembridge)

• Log P: 1.11
• LOG S: -4.11
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0