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

• ChemBase ID: 362427
• Molecular Formular: C15H15N5O2S
• Molecular Mass: 329.3769
• Monoisotopic Mass: 329.09464575
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2S/c1-10-17-18-13(23-10)7-8-16-15(22)12-9-14(21)20(19-12)11-5-3-2-4-6-11/h2-6,9,19H,7-8H2,1H3,(H,16,22)
• InChIKey: WWRRKZMKQFDLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.056112
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.45886326
• LogD (pH = 7.4): -1.142762
• Log P: 0.051928118
• Molar Refractivity: 98.751 cm^3
• Polarizability: 32.28803 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -2.96
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5