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

• ChemBase ID: 725404
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: n1(c(nnc1CCNC(=O)c1c(c(OC)ccc1)OC)SCC(C)C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)11-26-18-21-20-15(22(18)3)9-10-19-17(23)13-7-6-8-14(24-4)16(13)25-5/h6-8,12H,9-11H2,1-5H3,(H,19,23)
• InChIKey: KTFBDJVETHUCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 105.6918 cm^3
• Polarizability: 39.63537 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.819612
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3645616
• LogD (pH = 7.4): 2.3646178
• Log P: 2.3646188

供应商提供(Chembridge)

• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -5.49