2,6-dimethoxy-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase ID: 353020
• Molecular Formular: C20H23N5O3S
• Molecular Mass: 413.49332
• Monoisotopic Mass: 413.15216062
• SMILES: n1(c(nnc1CCNC(=O)c1c(OC)cccc1OC)SCc1ncccc1)C
• Canonical SMILES: COc1cccc(c1C(=O)NCCc1nnc(n1C)SCc1ccccn1)OC
• InChI: InChI=1S/C20H23N5O3S/c1-25-17(23-24-20(25)29-13-14-7-4-5-11-21-14)10-12-22-19(26)18-15(27-2)8-6-9-16(18)28-3/h4-9,11H,10,12-13H2,1-3H3,(H,22,26)
• InChIKey: MWDJFQVFWISMIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxy-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC Traditional name: 2,6-dimethoxy-N-(2-{4-methyl-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• Synonyms: 2,6-dimethoxy-N-(2-{4-methyl-5-[(2-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381859
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4771923
• LogD (pH = 7.4): 1.5007228
• Log P: 1.5010321
• Molar Refractivity: 113.9795 cm^3
• Polarizability: 42.80761 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.05
• LOG S: -5.91
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 7