[2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 488850
• Molecular Formular: C23H24N4S
• Molecular Mass: 388.52846
• Monoisotopic Mass: 388.17216779
• SMILES: n1c(sc(c1C)C)CCNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1sc(nc1C)CCNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H24N4S/c1-16-17(2)28-22(26-16)12-13-24-14-21-15-25-27-23(21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,15,24H,12-14H2,1-2H3,(H,25,27)
• InChIKey: AEHLONBQQUVKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 4.68
• LOG S: -5.7

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.475679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8207699
• LogD (pH = 7.4): 2.9612632
• Log P: 4.986756
• Molar Refractivity: 116.389 cm^3
• Polarizability: 46.983532 Å^3
• Polar Surface Area: 53.6 Å^2