6-(1-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 323410
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: c1(nc2c(s1)cc(c1cn(nc1)C)cc2)N
• Canonical SMILES: Cn1ncc(c1)c1ccc2c(c1)sc(n2)N
• InChI: InChI=1S/C11H10N4S/c1-15-6-8(5-13-15)7-2-3-9-10(4-7)16-11(12)14-9/h2-6H,1H3,(H2,12,14)
• InChIKey: RPSUOVPWIGAZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(1-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.357994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0162556
• LogD (pH = 7.4): 2.0435214
• Log P: 2.0438812
• Molar Refractivity: 75.342 cm^3
• Polarizability: 26.283762 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.83
• LOG S: -2.44
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1