2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole

• ChemBase ID: 664896
• Molecular Formular: C20H25N5
• Molecular Mass: 335.446
• Monoisotopic Mass: 335.21099583
• SMILES: c1(n(ccn1)CCC1N(CCC1)C)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H25N5/c1-16-15-18(25-12-4-9-22-25)6-7-19(16)20-21-10-14-24(20)13-8-17-5-3-11-23(17)2/h4,6-7,9-10,12,14-15,17H,3,5,8,11,13H2,1-2H3
• InChIKey: RSPRWIQTDTWVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-[2-methyl-4-(pyrazol-1-yl)phenyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazole
• Synonyms: 1-(3-methyl-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}phenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.73580813
• LogD (pH = 7.4): 0.720707
• Log P: 3.246631
• Molar Refractivity: 112.5097 cm^3
• Polarizability: 39.8974 Å^3
• Polar Surface Area: 38.88 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: 2.65
• LOG S: -2.9
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 5