diethyl({2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl})amine

• ChemBase ID: 498751
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: c1(c2c(ncn2CCN(CC)CC)c2ccccc2)cn(nc1)CC
• Canonical SMILES: CCN(CCn1cnc(c1c1cnn(c1)CC)c1ccccc1)CC
• InChI: InChI=1S/C20H27N5/c1-4-23(5-2)12-13-24-16-21-19(17-10-8-7-9-11-17)20(24)18-14-22-25(6-3)15-18/h7-11,14-16H,4-6,12-13H2,1-3H3
• InChIKey: ZRGXYPNLVBLCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl})amine
• IUPAC Traditional name: diethyl({2-[5-(1-ethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl})amine
• Synonyms: N,N-diethyl-2-[5-(1-ethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28291947
• LogD (pH = 7.4): 0.96873134
• Log P: 3.1956825
• Molar Refractivity: 114.8557 cm^3
• Polarizability: 42.06612 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.59
• LOG S: -3.71
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 8