4-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-2-ethoxyphenol

• ChemBase ID: 772714
• Molecular Formular: C25H26ClN5O2S
• Molecular Mass: 496.02424
• Monoisotopic Mass: 495.14957378
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1cc(c(cc1)O)OCC)C)c1cc(Cl)ccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)C
• InChI: InChI=1S/C25H26ClN5O2S/c1-3-33-23-13-19(7-8-22(23)32)15-30(2)16-24-28-29-25(34-17-18-9-11-27-12-10-18)31(24)21-6-4-5-20(26)14-21/h4-14,32H,3,15-17H2,1-2H3
• InChIKey: TWLQEBFKCOEASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-2-ethoxyphenol
• IUPAC Traditional name: 4-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-2-ethoxyphenol
• Synonyms: 4-{[({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-2-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915931
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.8245444
• LogD (pH = 7.4): 4.6994452
• Log P: 4.730101
• Molar Refractivity: 149.4395 cm^3
• Polarizability: 53.608475 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.9
• LOG S: -5.83
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 8