6-methoxy-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 696569
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: c1(nc2c(s1)cc(cc2)OC)NCc1[nH]nc(c1)C
• Canonical SMILES: COc1ccc2c(c1)sc(n2)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C13H14N4OS/c1-8-5-9(17-16-8)7-14-13-15-11-4-3-10(18-2)6-12(11)19-13/h3-6H,7H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: NPRAMKJOKARASX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-methoxy-N-[(5-methyl-2H-pyrazol-3-yl)methyl]-1,3-benzothiazol-2-amine
• Synonyms: 6-methoxy-N-[(3-methyl-1H-pyrazol-5-yl)methyl]-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.923341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1867254
• LogD (pH = 7.4): 2.1927793
• Log P: 2.192857
• Molar Refractivity: 76.028 cm^3
• Polarizability: 29.262148 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -3.74
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 4