4-(1-butyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 582478
• Molecular Formular: C17H20N6O2S
• Molecular Mass: 372.4447
• Monoisotopic Mass: 372.13684491
• SMILES: n1c(nn(c1CSc1oc(nn1)C)CCCC)c1ccc(C(=O)N)cc1
• Canonical SMILES: CCCCn1nc(nc1CSc1nnc(o1)C)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H20N6O2S/c1-3-4-9-23-14(10-26-17-21-20-11(2)25-17)19-16(22-23)13-7-5-12(6-8-13)15(18)24/h5-8H,3-4,9-10H2,1-2H3,(H2,18,24)
• InChIKey: JHGGKYMNFSRIFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: 4-(1-butyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-1,2,4-triazol-3-yl)benzamide
• Synonyms: 4-(1-butyl-5-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]methyl}-1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.908249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0893
• LogD (pH = 7.4): 2.0893068
• Log P: 2.089307
• Molar Refractivity: 124.1843 cm^3
• Polarizability: 38.07472 Å^3
• Polar Surface Area: 112.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -3.85
• Polar Surface Area: 112.72 Å^2
• Rotatable Bonds: 8