[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase ID: 589873
• Molecular Formular: C22H22ClN5S
• Molecular Mass: 423.96158
• Monoisotopic Mass: 423.12844441
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1cc2c(nccc2)cc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H22ClN5S/c1-27(13-16-9-10-20-17(12-16)7-5-11-24-20)14-21-25-26-22(28(21)2)29-15-18-6-3-4-8-19(18)23/h3-12H,13-15H2,1-2H3
• InChIKey: JXGCXVQBBWYCIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC Traditional name: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)(quinolin-6-ylmethyl)amine
• Synonyms: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl(6-quinolinylmethyl)amine

CALCULATED PROPERTIES

JChem

• Polarizability: 47.66314 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6010444
• LogD (pH = 7.4): 4.5116334
• Log P: 4.551898
• Molar Refractivity: 122.2281 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -5.34