1-(1-benzothiophene-5-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 399586
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: C(=O)(N1CCN(CCn2ncnc2)CC1)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H19N5OS/c23-17(15-1-2-16-14(11-15)3-10-24-16)21-7-4-20(5-8-21)6-9-22-13-18-12-19-22/h1-3,10-13H,4-9H2
• InChIKey: IIGYPNHRCVQPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophene-5-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(1-benzothiophene-5-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-(1-benzothien-5-ylcarbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6052567
• LogD (pH = 7.4): 1.4979063
• Log P: 1.5374439
• Molar Refractivity: 106.4865 cm^3
• Polarizability: 36.61189 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.18
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4