1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase ID: 443157
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: C1(Sc2c(C1)cccc2)C(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(C1Cc2c(S1)cccc2)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H21N5OS/c23-17(16-11-14-3-1-2-4-15(14)24-16)21-8-5-20(6-9-21)7-10-22-13-18-12-19-22/h1-4,12-13,16H,5-11H2
• InChIKey: FXDTUCBAWBRBPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC Traditional name: 1-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• Synonyms: 1-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.417938
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30136174
• LogD (pH = 7.4): 1.0260022
• Log P: 1.0505476
• Molar Refractivity: 107.9362 cm^3
• Polarizability: 36.66879 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: 1.0
• LOG S: -2.56
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4