2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 229948
• Molecular Formular: C16H18N6O2S2
• Molecular Mass: 390.48312
• Monoisotopic Mass: 390.09326585
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)C(Sc1sc(nn1)N)C
• Canonical SMILES: O=C(C(Sc1nnc(s1)N)C)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O2S2/c1-9-12(14(24)22(21(9)3)11-7-5-4-6-8-11)18-13(23)10(2)25-16-20-19-15(17)26-16/h4-8,10H,1-3H3,(H2,17,19)(H,18,23)
• InChIKey: SSBKHOFUKIKJGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• Synonyms: 2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-propionamide

Database IDs

• MDL Number: MFCD03653132
• PubChem SID: 164285858
• PubChem CID: 3575112

CALCULATED PROPERTIES

• Acid pKa: 12.337645
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.028654
• LogD (pH = 7.4): 1.0286512
• Log P: 1.0286556
• Molar Refractivity: 105.363 cm^3
• Polarizability: 38.432915 Å^3
• Polar Surface Area: 104.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): -0.978

Product Information

• Purity: 95%