3-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-1,4-diphenyl-1H-pyrazol-5-amine

• ChemBase ID: 229768
• Molecular Formular: C23H19N5S
• Molecular Mass: 397.49546
• Monoisotopic Mass: 397.13611663
• SMILES: c1(n(nc(c1c1ccccc1)CSc1nc2c([nH]1)cccc2)c1ccccc1)N
• Canonical SMILES: Nc1c(c2ccccc2)c(nn1c1ccccc1)CSc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H19N5S/c24-22-21(16-9-3-1-4-10-16)20(27-28(22)17-11-5-2-6-12-17)15-29-23-25-18-13-7-8-14-19(18)26-23/h1-14H,15,24H2,(H,25,26)
• InChIKey: ZJIXTTNLBRWRRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-1,4-diphenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-[(1H-1,3-benzodiazol-2-ylsulfanyl)methyl]-2,4-diphenylpyrazol-3-amine
• Synonyms: 5-(1H-Benzoimidazol-2-ylsulfanylmethyl)-2,4-diphenyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD06660626
• PubChem SID: 164285678
• PubChem CID: 3727486

CALCULATED PROPERTIES

• Acid pKa: 10.420583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0389543
• LogD (pH = 7.4): 5.059356
• Log P: 5.0599914
• Molar Refractivity: 118.8903 cm^3
• Polarizability: 48.46361 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%