5-methoxy-2-{[methyl({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amino]methyl}phenol

• ChemBase ID: 682596
• Molecular Formular: C21H26N4O3S
• Molecular Mass: 414.52114
• Monoisotopic Mass: 414.17256171
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(cc(cc1)OC)O)C)C
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C21H26N4O3S/c1-24(14-16-9-10-18(27-3)13-19(16)26)15-20-22-23-21(25(20)2)29-12-11-28-17-7-5-4-6-8-17/h4-10,13,26H,11-12,14-15H2,1-3H3
• InChIKey: VPDFTIAZLGONOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.700442
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9587259
• LogD (pH = 7.4): 3.003051
• Log P: 3.0926313
• Molar Refractivity: 118.0397 cm^3
• Polarizability: 44.814945 Å^3
• Polar Surface Area: 72.64 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: 1.72
• LOG S: -4.03
• Polar Surface Area: 72.64 Å^2
• Rotatable Bonds: 9