2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 612007
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)Cc1nc(sc1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCn1cncn1)Cc1csc(n1)C
• InChI: InChI=1S/C14H20N6OS/c1-12-17-13(9-22-12)8-14(21)19-5-2-18(3-6-19)4-7-20-11-15-10-16-20/h9-11H,2-8H2,1H3
• InChIKey: SRWLARODUCWNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethanone
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Log P: -0.19070767
• Molar Refractivity: 96.4749 cm^3
• Polarizability: 32.104904 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.208239
• LogD (pH = 7.4): -0.23936331

供应商提供(Chembridge)

• Log P: 1.22
• LOG S: -2.58
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0