N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 826191
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N(C1CC1)Cc1sc(cc1)C
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc(s1)C)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H16N4O2S/c1-8-2-5-10(20-8)7-17(9-3-4-9)12(18)6-11-14-13(19)16-15-11/h2,5,9H,3-4,6-7H2,1H3,(H2,14,15,16,19)
• InChIKey: JTSPHMQQESASFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC Traditional name: N-cyclopropyl-N-[(5-methylthiophen-2-yl)methyl]-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• Synonyms: N-cyclopropyl-N-[(5-methyl-2-thienyl)methyl]-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4672
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7211264
• LogD (pH = 7.4): 1.6886519
• Log P: 1.7215594
• Molar Refractivity: 74.8953 cm^3
• Polarizability: 28.389599 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.01
• LOG S: -2.65
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 5