4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(4-methylphenyl)pyridine

• ChemBase ID: 466506
• Molecular Formular: C22H26N4
• Molecular Mass: 346.46864
• Monoisotopic Mass: 346.21574685
• SMILES: c1(cn(nc1)CC)CN1CC(c2cc(ncc2)c2ccc(cc2)C)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(C1)c1ccnc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N4/c1-3-26-15-18(13-24-26)14-25-11-9-21(16-25)20-8-10-23-22(12-20)19-6-4-17(2)5-7-19/h4-8,10,12-13,15,21H,3,9,11,14,16H2,1-2H3
• InChIKey: LTVBDDSRNMYSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(4-methylphenyl)pyridine
• IUPAC Traditional name: 4-{1-[(1-ethylpyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(4-methylphenyl)pyridine
• Synonyms: 4-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl}-2-(4-methylphenyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7689009
• LogD (pH = 7.4): 2.4560006
• Log P: 3.9327095
• Molar Refractivity: 118.0088 cm^3
• Polarizability: 42.15013 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -4.06
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5