1-[1-ethyl-5-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine

• ChemBase ID: 382173
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(c2c(n(n1)CC)CCN(C2)CCc1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)CCc1ccccc1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H28N4O/c1-2-25-19-11-15-23(14-10-17-8-4-3-5-9-17)16-18(19)20(22-25)21(26)24-12-6-7-13-24/h3-5,8-9H,2,6-7,10-16H2,1H3
• InChIKey: DNSUIWSOAQRCLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-5-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• IUPAC Traditional name: 1-[1-ethyl-5-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]pyrrolidine
• Synonyms: 1-ethyl-5-(2-phenylethyl)-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): 0.055658977
• LogD (pH = 7.4): 1.8209784
• Log P: 2.5332732
• Molar Refractivity: 116.9586 cm^3
• Polarizability: 39.658066 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -4.1
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4