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

• ChemBase ID: 747004
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CCCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CCCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O/c1-2-26-20-12-16-24(13-8-11-18-9-4-3-5-10-18)17-19(20)21(23-26)22(27)25-14-6-7-15-25/h3-5,9-10H,2,6-8,11-17H2,1H3
• InChIKey: MQESQNDZQKSIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5567642
• LogD (pH = 7.4): 2.3149433
• Log P: 2.9778419
• Molar Refractivity: 121.5596 cm^3
• Polarizability: 41.50159 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -4.53
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5