2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide

• ChemBase ID: 721299
• Molecular Formular: C15H16N6OS2
• Molecular Mass: 360.45714
• Monoisotopic Mass: 360.08270116
• SMILES: s1c(nnc1N)SCC(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1n1cccn1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H16N6OS2/c1-10(18-13(22)9-23-15-20-19-14(16)24-15)11-5-2-3-6-12(11)21-8-4-7-17-21/h2-8,10H,9H2,1H3,(H2,16,19)(H,18,22)
• InChIKey: GZSSOZXZRHXYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.507276
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7262741
• LogD (pH = 7.4): 1.7263316
• Log P: 1.7263327
• Molar Refractivity: 98.1393 cm^3
• Polarizability: 36.723824 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.71
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 6