1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 834235
• 分子式: C15H25N7
• 平均质量: 303.4059
• 单一同位素质量: 303.21714384
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(CCn2ncnc2)CC1
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C15H25N7/c1-3-15-18-13(2)14(19-15)10-21-6-4-20(5-7-21)8-9-22-12-16-11-17-22/h11-12H,3-10H2,1-2H3,(H,18,19)
• InChIKey: LXZFNJKQFJUICR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.463408
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9637148
• LogD (pH = 7.4): -0.46945596
• Log P: 0.061325297
• 摩尔折射率: 99.3087 cm^3
• 极化性: 33.168808 Å^3
• 极化表面积: 65.87 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: 1
• Log P: 0.83
• LOG S: -1.12
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6