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

• ChemBase ID: 116395
• Molecular Formular: C12H12N4S
• Molecular Mass: 244.31548
• Monoisotopic Mass: 244.0782674
• SMILES: c1(nc2c(s1)cccc2)NCCn1nccc1
• Canonical SMILES: C(Nc1nc2c(s1)cccc2)Cn1cccn1
• InChI: InChI=1S/C12H12N4S/c1-2-5-11-10(4-1)15-12(17-11)13-7-9-16-8-3-6-14-16/h1-6,8H,7,9H2,(H,13,15)
• InChIKey: YBKIRQAYUJOEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13474756
• PubChem SID: 162101521
• PubChem CID: 45496458

CALCULATED PROPERTIES

• Acid pKa: 14.862844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4969752
• LogD (pH = 7.4): 2.5000415
• Log P: 2.5000808
• Molar Refractivity: 79.7882 cm^3
• Polarizability: 26.751476 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.561

Product Information

• Purity: 95+%