1-(1-benzothiophen-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 858325
• Molecular Formular: C17H21N5S
• Molecular Mass: 327.44714
• Monoisotopic Mass: 327.1517667
• SMILES: c1(sc2c(c1)cccc2)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: c1ncn(n1)CCN1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5S/c1-2-4-17-15(3-1)11-16(23-17)12-21-7-5-20(6-8-21)9-10-22-14-18-13-19-22/h1-4,11,13-14H,5-10,12H2
• InChIKey: YWFRQQTUEVDZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(1-benzothiophen-2-ylmethyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-(1-benzothien-2-ylmethyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.37380737
• LogD (pH = 7.4): 1.3998971
• Log P: 2.3132877
• Molar Refractivity: 105.9415 cm^3
• Polarizability: 37.153408 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.31
• LOG S: -2.55
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5