dimethyl({2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine

• ChemBase ID: 755847
• Molecular Formular: C22H25N5S
• Molecular Mass: 391.5324
• Monoisotopic Mass: 391.18306683
• SMILES: c1(c2n(cnc2c2ccccc2)CC(c2c(ccs2)C)N(C)C)cn(nc1)C
• Canonical SMILES: CN(C(c1sccc1C)Cn1cnc(c1c1cnn(c1)C)c1ccccc1)C
• InChI: InChI=1S/C22H25N5S/c1-16-10-11-28-22(16)19(25(2)3)14-27-15-23-20(17-8-6-5-7-9-17)21(27)18-12-24-26(4)13-18/h5-13,15,19H,14H2,1-4H3
• InChIKey: ZCWVWPHPUIYGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine
• IUPAC Traditional name: dimethyl({2-[5-(1-methylpyrazol-4-yl)-4-phenylimidazol-1-yl]-1-(3-methylthiophen-2-yl)ethyl})amine
• Synonyms: N,N-dimethyl-2-[5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(3-methyl-2-thienyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0930028
• LogD (pH = 7.4): 2.7821462
• Log P: 4.3358016
• Molar Refractivity: 126.8238 cm^3
• Polarizability: 46.48641 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.74
• LOG S: -4.24
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 6