{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 777055
• Molecular Formular: C19H18N4S2
• Molecular Mass: 366.50302
• Monoisotopic Mass: 366.0972886
• SMILES: c1(ncc(s1)CNCc1c(c2sccc2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CNCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C19H18N4S2/c1-13-5-2-3-6-16(13)19-21-12-15(25-19)11-20-9-14-10-22-23-18(14)17-7-4-8-24-17/h2-8,10,12,20H,9,11H2,1H3,(H,22,23)
• InChIKey: HNVJMBZCQORBOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: {[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}({[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl})amine
• Synonyms: 1-[2-(2-methylphenyl)-1,3-thiazol-5-yl]-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.52
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.12

JChem

• Molar Refractivity: 114.6449 cm^3
• Polarizability: 41.368946 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.582542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7282653
• LogD (pH = 7.4): 3.4597569
• Log P: 4.0826263