N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide

• ChemBase ID: 757108
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: n1(c(nnc1CCNC(=O)C(c1ccccc1)c1ccccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C23H28N4OS/c1-17(2)16-29-23-26-25-20(27(23)3)14-15-24-22(28)21(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,21H,14-16H2,1-3H3,(H,24,28)
• InChIKey: WFPOTUXXPZZSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide
• IUPAC Traditional name: N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)-2,2-diphenylacetamide
• Synonyms: N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-2,2-diphenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.447866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3368597
• LogD (pH = 7.4): 4.336916
• Log P: 4.336917
• Molar Refractivity: 121.4863 cm^3
• Polarizability: 46.22578 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -7.03
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8