1-[2-(1H-imidazol-2-yl)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 526174
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C18H21N7O/c26-18(16-4-2-1-3-15(16)17-20-5-6-21-17)24-10-7-23(8-11-24)9-12-25-14-19-13-22-25/h1-6,13-14H,7-12H2,(H,20,21)
• InChIKey: XKLUQIOZALBRLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[2-(1H-imidazol-2-yl)benzoyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• Acid pKa: 12.354419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0126204
• LogD (pH = 7.4): 0.49811283
• Log P: 0.56771934
• 摩尔折射率: 121.2028 cm^3
• 极化性: 37.535255 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.95
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5