{[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 834422
• Molecular Formular: C23H28N6OS2
• Molecular Mass: 468.63802
• Monoisotopic Mass: 468.17660155
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1n(c2nccs2)ccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C23H28N6OS2/c1-17(2)16-32-23-26-25-21(29(23)18-7-5-9-20(13-18)30-4)15-27(3)14-19-8-6-11-28(19)22-24-10-12-31-22/h5-13,17H,14-16H2,1-4H3
• InChIKey: NFMZKMNDKOMJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC Traditional name: {[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• Synonyms: 1-[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]-N-methyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2744803
• LogD (pH = 7.4): 5.009593
• Log P: 5.0348787
• Molar Refractivity: 153.5053 cm^3
• Polarizability: 51.216694 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.41
• LOG S: -3.79
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 8