2-(1H-1,2,3,4-tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 550116
• Molecular Formular: C12H16N6OS
• Molecular Mass: 292.36004
• Monoisotopic Mass: 292.11063016
• SMILES: n1(nnnc1)CC(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cccs1)Cn1cnnn1
• InChI: InChI=1S/C12H16N6OS/c19-12(9-18-10-13-14-15-18)17-5-3-16(4-6-17)8-11-2-1-7-20-11/h1-2,7,10H,3-6,8-9H2
• InChIKey: BUJVVXGXEUVXKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,3,4-tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3,4-tetrazol-1-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
• Synonyms: 1-(1H-tetrazol-1-ylacetyl)-4-(2-thienylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4535353
• LogD (pH = 7.4): -0.16260181
• Log P: -0.0444214
• Molar Refractivity: 88.7874 cm^3
• Polarizability: 28.615934 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.3
• LOG S: 0.49
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4