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

• ChemBase ID: 117613
• Molecular Formular: C17H22N4S
• Molecular Mass: 314.44838
• Monoisotopic Mass: 314.15651772
• SMILES: n1c(sc2c1c(C(C)C)ccc2)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNc1sc2c(n1)c(ccc2)C(C)C
• InChI: InChI=1S/C17H22N4S/c1-11(2)14-6-5-7-15-16(14)19-17(22-15)18-8-9-21-13(4)10-12(3)20-21/h5-7,10-11H,8-9H2,1-4H3,(H,18,19)
• InChIKey: PNJMHDVYBYVOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631788
• PubChem SID: 162102664
• PubChem CID: 45496608

CALCULATED PROPERTIES

• Acid pKa: 15.242338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0685863
• LogD (pH = 7.4): 4.0759273
• Log P: 4.0760217
• Molar Refractivity: 103.7202 cm^3
• Polarizability: 35.725525 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.257

Product Information

• Purity: 95+%