N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

• ChemBase ID: 412395
• Molecular Formular: C15H15N5O2S2
• Molecular Mass: 361.4419
• Monoisotopic Mass: 361.06671675
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2S2/c1-10-17-18-15(24-10)23-8-7-16-14(22)12-9-13(21)20(19-12)11-5-3-2-4-6-11/h2-6,9,19H,7-8H2,1H3,(H,16,22)
• InChIKey: QHZHKGBNWLREGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5-oxo-1-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-5-oxo-1-phenyl-2,5-dihydro-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0554423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.360591
• LogD (pH = 7.4): -0.3229558
• Log P: 0.8717784
• Molar Refractivity: 106.6364 cm^3
• Polarizability: 35.37165 Å^3
• Polar Surface Area: 87.22 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: 1.42
• LOG S: -3.05
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6