1-(4-methyl-5-phenylthiophene-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 685064
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: c1(sc(c(c1)C)c1ccccc1)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1cc(c(s1)c1ccccc1)C)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C19H19N5O2S/c1-13-11-15(27-16(13)14-5-3-2-4-6-14)18(25)23-7-9-24(10-8-23)19(26)17-20-12-21-22-17/h2-6,11-12H,7-10H2,1H3,(H,20,21,22)
• InChIKey: YMAPTBRSXZZNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methyl-5-phenylthiophene-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-(4-methyl-5-phenylthiophene-2-carbonyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-[(4-methyl-5-phenyl-2-thienyl)carbonyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3941746
• LogD (pH = 7.4): 2.335773
• Log P: 2.3949747
• Molar Refractivity: 105.2954 cm^3
• Polarizability: 39.55904 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -4.24
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3