5-[1-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine

• ChemBase ID: 860601
• Molecular Formular: C19H16N4O2S2
• Molecular Mass: 396.48594
• Monoisotopic Mass: 396.07146777
• SMILES: c1(c2nn(cc2)c2cc3c(OCO3)cc2)c(nc(s1)NCc1sccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)c1ccc2c(c1)OCO2)NCc1cccs1
• InChI: InChI=1S/C19H16N4O2S2/c1-12-18(27-19(21-12)20-10-14-3-2-8-26-14)15-6-7-23(22-15)13-4-5-16-17(9-13)25-11-24-16/h2-9H,10-11H2,1H3,(H,20,21)
• InChIKey: CXAJQIMGRPLGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-[1-(2H-1,3-benzodioxol-5-yl)pyrazol-3-yl]-4-methyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
• Synonyms: 5-[1-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-4-methyl-N-(2-thienylmethyl)-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.138538
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.295725
• LogD (pH = 7.4): 4.2966137
• Log P: 4.296625
• Molar Refractivity: 105.7044 cm^3
• Polarizability: 41.582504 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.52
• LOG S: -6.44
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 5