N-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide

• ChemBase ID: 714923
• Molecular Formular: C18H18N6O2S
• Molecular Mass: 382.43952
• Monoisotopic Mass: 382.12119485
• SMILES: n1c(NC(=O)N2CCN(C(=O)c3sccc3)CC2)n[nH]c1c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1cccs1)Nc1n[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C18H18N6O2S/c25-16(14-7-4-12-27-14)23-8-10-24(11-9-23)18(26)20-17-19-15(21-22-17)13-5-2-1-3-6-13/h1-7,12H,8-11H2,(H2,19,20,21,22,26)
• InChIKey: MKGPLIXPUJSKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
• Synonyms: N-(5-phenyl-1H-1,2,4-triazol-3-yl)-4-(2-thienylcarbonyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.156808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4861205
• LogD (pH = 7.4): 2.418846
• Log P: 2.4870532
• Molar Refractivity: 115.1819 cm^3
• Polarizability: 38.48266 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -4.16
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 3