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

• ChemBase ID: 116403
• Molecular Formular: C14H16N4S
• Molecular Mass: 272.36864
• Monoisotopic Mass: 272.10956753
• SMILES: n1(nc(cc1C)C)CCNc1nc2c(s1)cccc2
• Canonical SMILES: Cc1nn(c(c1)C)CCNc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H16N4S/c1-10-9-11(2)18(17-10)8-7-15-14-16-12-5-3-4-6-13(12)19-14/h3-6,9H,7-8H2,1-2H3,(H,15,16)
• InChIKey: NZDRVXAQNFJYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631734
• PubChem SID: 162101206
• PubChem CID: 45496466

CALCULATED PROPERTIES

• Acid pKa: 14.862347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8250601
• LogD (pH = 7.4): 2.8309371
• Log P: 2.8310122
• Molar Refractivity: 89.5294 cm^3
• Polarizability: 30.276838 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.116

Product Information

• Purity: 95+%