1-methyl-4-(2-{1-[(3-methylphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)piperazine

• ChemBase ID: 426454
• Molecular Formular: C20H31N5S
• Molecular Mass: 373.55864
• Monoisotopic Mass: 373.23001702
• SMILES: n1(c(nc(n1)CCSC)CCN1CCN(CC1)C)Cc1cc(ccc1)C
• Canonical SMILES: CSCCc1nn(c(n1)CCN1CCN(CC1)C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H31N5S/c1-17-5-4-6-18(15-17)16-25-20(21-19(22-25)8-14-26-3)7-9-24-12-10-23(2)11-13-24/h4-6,15H,7-14,16H2,1-3H3
• InChIKey: PBHJPQNNZRKJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-{1-[(3-methylphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)piperazine
• IUPAC Traditional name: 1-methyl-4-(2-{2-[(3-methylphenyl)methyl]-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}ethyl)piperazine
• Synonyms: 1-methyl-4-(2-{1-(3-methylbenzyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}ethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7740015
• LogD (pH = 7.4): 2.5662625
• Log P: 3.4992568
• Molar Refractivity: 124.1141 cm^3
• Polarizability: 43.021908 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.82
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 8