N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 243827
• Molecular Formular: C17H14N4S
• Molecular Mass: 306.38486
• Monoisotopic Mass: 306.09391747
• SMILES: c1(n(nc(c1)C)c1ccccc1)Nc1nc2c(s1)cccc2
• Canonical SMILES: Cc1nn(c(c1)Nc1nc2c(s1)cccc2)c1ccccc1
• InChI: InChI=1S/C17H14N4S/c1-12-11-16(21(20-12)13-7-3-2-4-8-13)19-17-18-14-9-5-6-10-15(14)22-17/h2-11H,1H3,(H,18,19)
• InChIKey: MNGHVJVVPAUOSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(5-methyl-2-phenylpyrazol-3-yl)-1,3-benzothiazol-2-amine
• Synonyms: N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD05267020
• PubChem SID: 164299737
• PubChem CID: 1965197

CALCULATED PROPERTIES

• Acid pKa: 12.381787
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.540159
• LogD (pH = 7.4): 4.5440726
• Log P: 4.5441275
• Molar Refractivity: 87.2947 cm^3
• Polarizability: 35.20994 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.259

Product Information

• Purity: 95%