N,2-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazole-5-carboxamide

• ChemBase ID: 365696
• Molecular Formular: C15H16N4OS
• Molecular Mass: 300.37874
• Monoisotopic Mass: 300.10448215
• SMILES: n1c(sc2c1cc(C(=O)N(CCn1nccc1)C)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C15H16N4OS/c1-11-17-13-10-12(4-5-14(13)21-11)15(20)18(2)8-9-19-7-3-6-16-19/h3-7,10H,8-9H2,1-2H3
• InChIKey: AJCZULCDBFKJOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-[2-(pyrazol-1-yl)ethyl]-1,3-benzothiazole-5-carboxamide
• Synonyms: N,2-dimethyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7638038
• LogD (pH = 7.4): 1.764106
• Log P: 1.7641098
• Molar Refractivity: 93.4336 cm^3
• Polarizability: 32.14071 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.88
• LOG S: -2.14
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4