4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-4-ylmethyl)piperidine

• ChemBase编号: 373713
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1c[nH]cn1)Cn1cncc1
• InChI: InChI=1S/C17H24N8/c1-2-25-16(11-24-8-5-18-13-24)21-22-17(25)14-3-6-23(7-4-14)10-15-9-19-12-20-15/h5,8-9,12-14H,2-4,6-7,10-11H2,1H3,(H,19,20)
• InChIKey: NNCNCZQSUUGOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.596845
• LogD (pH = 7.4): -0.68951696
• Log P: -0.3251807
• 摩尔折射率: 97.8776 cm^3
• 极化性: 36.222206 Å^3
• 极化表面积: 80.45 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: -0.47
• LOG S: -1.58
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 6