N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethoxybenzamide

• ChemBase ID: 535540
• Molecular Formular: C21H23ClN4O3S
• Molecular Mass: 446.95032
• Monoisotopic Mass: 446.1179393
• SMILES: n1(c(nnc1CCNC(=O)c1c(OC)cccc1OC)SCc1cc(Cl)ccc1)C
• Canonical SMILES: COc1cccc(c1C(=O)NCCc1nnc(n1C)SCc1cccc(c1)Cl)OC
• InChI: InChI=1S/C21H23ClN4O3S/c1-26-18(24-25-21(26)30-13-14-6-4-7-15(22)12-14)10-11-23-20(27)19-16(28-2)8-5-9-17(19)29-3/h4-9,12H,10-11,13H2,1-3H3,(H,23,27)
• InChIKey: CKBTYVSKZLAWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2,6-dimethoxybenzamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2,6-dimethoxybenzamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2,6-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4487789
• LogD (pH = 7.4): 3.4488323
• Log P: 3.4488332
• Molar Refractivity: 121.365 cm^3
• Polarizability: 45.579575 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.26
• LOG S: -7.12
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 7