N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 338566
• Molecular Formular: C13H19N5OS2
• Molecular Mass: 325.45286
• Monoisotopic Mass: 325.10310225
• SMILES: s1c(nnc1C)SCC(=O)NCCCc1c([nH]nc1C)C
• Canonical SMILES: O=C(CSc1nnc(s1)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C13H19N5OS2/c1-8-11(9(2)16-15-8)5-4-6-14-12(19)7-20-13-18-17-10(3)21-13/h4-7H2,1-3H3,(H,14,19)(H,15,16)
• InChIKey: LBVSXCFDKWVSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.61
• LOG S: -2.09
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 88.4104 cm^3
• Polarizability: 32.4897 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.547056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8565779
• LogD (pH = 7.4): 0.85998154
• Log P: 0.8600251