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

• ChemBase ID: 358035
• Molecular Formular: C22H27ClN4O3S
• Molecular Mass: 462.99278
• Monoisotopic Mass: 462.14923942
• SMILES: n1(c(nnc1SCCCO)CN(Cc1cc(c(cc1)O)OCC)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccc(c(c1)OCC)O)C
• InChI: InChI=1S/C22H27ClN4O3S/c1-3-30-20-12-16(8-9-19(20)29)14-26(2)15-21-24-25-22(31-11-5-10-28)27(21)18-7-4-6-17(23)13-18/h4,6-9,12-13,28-29H,3,5,10-11,14-15H2,1-2H3
• InChIKey: QRKVFIOXTSHALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.915925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.7972958
• LogD (pH = 7.4): 3.564
• Log P: 3.593158
• Molar Refractivity: 138.1415 cm^3
• Polarizability: 49.22447 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.23
• LOG S: -4.73
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 9