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

• ChemBase编号: 506415
• 分子式: C15H22ClN7O
• 平均质量: 351.83448
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.223479
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7351918
• LogD (pH = 7.4): 0.9503754
• Log P: 1.0149451
• 摩尔折射率: 93.623 cm^3
• 极化性: 34.789753 Å^3
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 6