1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 477768
• Molecular Formular: C18H22N6S
• Molecular Mass: 354.47248
• Monoisotopic Mass: 354.16266573
• SMILES: n1c(csc1CN1CCN(CCn2ncnc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H22N6S/c1-2-4-16(5-3-1)17-13-25-18(21-17)12-23-8-6-22(7-9-23)10-11-24-15-19-14-20-24/h1-5,13-15H,6-12H2
• InChIKey: MPQAYZISMYNTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.37318942
• LogD (pH = 7.4): 1.8596187
• Log P: 2.0698583
• Molar Refractivity: 112.1169 cm^3
• Polarizability: 39.707447 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -2.26
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 6