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

• ChemBase ID: 858861
• Molecular Formular: C20H23ClN4O2S
• Molecular Mass: 418.94022
• Monoisotopic Mass: 418.12302468
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(Cc1c(ccc(c1)Cl)O)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCCOc1ccccc1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C20H23ClN4O2S/c1-24(13-15-12-16(21)8-9-18(15)26)14-19-22-23-20(25(19)2)28-11-10-27-17-6-4-3-5-7-17/h3-9,12,26H,10-11,13-14H2,1-2H3
• InChIKey: FJYMPFXPYRCKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.1864805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8338132
• LogD (pH = 7.4): 3.7279823
• Log P: 3.703459
• Molar Refractivity: 116.3813 cm^3
• Polarizability: 44.160454 Å^3
• Polar Surface Area: 63.41 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: 2.63
• LOG S: -4.92
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 9