N-[4-(butan-2-yl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase ID: 754268
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(C(=O)N2CCN(CC(=O)Nc3ccc(cc3)C(CC)C)CC2)nc[nH]n1
• Canonical SMILES: CCC(c1ccc(cc1)NC(=O)CN1CCN(CC1)C(=O)c1n[nH]cn1)C
• InChI: InChI=1S/C19H26N6O2/c1-3-14(2)15-4-6-16(7-5-15)22-17(26)12-24-8-10-25(11-9-24)19(27)18-20-13-21-23-18/h4-7,13-14H,3,8-12H2,1-2H3,(H,22,26)(H,20,21,23)
• InChIKey: CCLXUNAAJOMAHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(butan-2-yl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC Traditional name: N-[4-(sec-butyl)phenyl]-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• Synonyms: N-(4-sec-butylphenyl)-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.226414
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9542779
• LogD (pH = 7.4): 1.9843812
• Log P: 2.0448318
• Molar Refractivity: 106.656 cm^3
• Polarizability: 39.048008 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -3.96
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 6