N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-imidazole-2-carboxamide

• ChemBase ID: 665018
• Molecular Formular: C10H13N5OS2
• Molecular Mass: 283.37312
• Monoisotopic Mass: 283.05615206
• SMILES: s1c(nnc1C)SCCCNC(=O)c1ncc[nH]1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ncc[nH]1
• InChI: InChI=1S/C10H13N5OS2/c1-7-14-15-10(18-7)17-6-2-3-13-9(16)8-11-4-5-12-8/h4-5H,2-3,6H2,1H3,(H,11,12)(H,13,16)
• InChIKey: NWCDEKGOEVWTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-imidazole-2-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.868526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27268508
• LogD (pH = 7.4): 0.27366686
• Log P: 0.27511764
• Molar Refractivity: 73.4728 cm^3
• Polarizability: 26.96864 Å^3
• Polar Surface Area: 83.56 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: 0.58
• LOG S: -1.75
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6