1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine

• ChemBase ID: 843684
• Molecular Formular: C18H17N5O2S
• Molecular Mass: 367.42488
• Monoisotopic Mass: 367.11029581
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H17N5O2S/c24-17(15-13-23(20-19-15)14-5-2-1-3-6-14)21-8-10-22(11-9-21)18(25)16-7-4-12-26-16/h1-7,12-13H,8-11H2
• InChIKey: IXMVECICUYVEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(1-phenyl-1,2,3-triazole-4-carbonyl)-4-(thiophene-2-carbonyl)piperazine
• Synonyms: 1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-(2-thienylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.203101
• LogD (pH = 7.4): 2.203101
• Log P: 2.203101
• Molar Refractivity: 99.1582 cm^3
• Polarizability: 37.141354 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.34
• LOG S: -3.48
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3