N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-ethoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 116402
• Molecular Formular: C16H20N4OS
• Molecular Mass: 316.4212
• Monoisotopic Mass: 316.13578228
• SMILES: n1c(sc2c1c(OCC)ccc2)NCCn1nc(cc1C)C
• Canonical SMILES: CCOc1cccc2c1nc(s2)NCCn1nc(cc1C)C
• InChI: InChI=1S/C16H20N4OS/c1-4-21-13-6-5-7-14-15(13)18-16(22-14)17-8-9-20-12(3)10-11(2)19-20/h5-7,10H,4,8-9H2,1-3H3,(H,17,18)
• InChIKey: LOQRUFXIBXCPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-ethoxy-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-ethoxy-1,3-benzothiazol-2-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-ethoxy-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD16631733
• PubChem SID: 162101550
• PubChem CID: 45496465

CALCULATED PROPERTIES

• Acid pKa: 15.482463
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0265937
• LogD (pH = 7.4): 3.0301042
• Log P: 3.030149
• Molar Refractivity: 100.7412 cm^3
• Polarizability: 34.63483 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.411

Product Information

• Purity: 95+%