({4-ethyl-5-[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 788889
• 分子式: C16H27N7
• 平均质量: 317.43248
• 单一同位素质量: 317.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1c[nH]cn1)CN(C)C
• InChI: InChI=1S/C16H27N7/c1-4-23-15(11-21(2)3)19-20-16(23)13-5-7-22(8-6-13)10-14-9-17-12-18-14/h9,12-13H,4-8,10-11H2,1-3H3,(H,17,18)
• InChIKey: JNABZQXDPWWTIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0135834
• LogD (pH = 7.4): -0.56248724
• Log P: -0.21346308
• 摩尔折射率: 93.9562 cm^3
• 极化性: 35.09027 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: -0.19
• LOG S: -1.66
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 6