2-(3-methyl-4-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase ID: 865007
• Molecular Formular: C16H20N4OS2
• Molecular Mass: 348.4862
• Monoisotopic Mass: 348.10785328
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: OCCn1cc(c(n1)C)CN(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H20N4OS2/c1-12-13(9-20(18-12)5-6-21)8-19(2)10-14-11-23-16(17-14)15-4-3-7-22-15/h3-4,7,9,11,21H,5-6,8,10H2,1-2H3
• InChIKey: HKJCKCHMDMJVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-4-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-methyl-4-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}pyrazol-1-yl)ethanol
• Synonyms: 2-{3-methyl-4-[(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)methyl]-1H-pyrazol-1-yl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.400521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0995507
• LogD (pH = 7.4): 2.0090086
• Log P: 2.050427
• Molar Refractivity: 115.6782 cm^3
• Polarizability: 36.497257 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -2.65
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 7