1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase ID: 506415
• Molecular Formular: C15H22ClN7O
• Molecular Mass: 351.83448
• Monoisotopic Mass: 351.15743604
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C15H22ClN7O/c1-2-3-4-12-19-11(13(16)20-12)9-22-5-7-23(8-6-22)15(24)14-17-10-18-21-14/h10H,2-9H2,1H3,(H,19,20)(H,17,18,21)
• InChIKey: ARNUOXWPHMSWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7351918
• LogD (pH = 7.4): 0.9503754
• Log P: 1.0149451
• Molar Refractivity: 93.623 cm^3
• Polarizability: 34.789753 Å^3
• Polar Surface Area: 93.8 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: 0.24
• LOG S: -3.28
• Polar Surface Area: 93.8 Å^2
• Rotatable Bonds: 6