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

• ChemBase编号: 441324
• 分子式: C16H23N9
• 平均质量: 341.41412
• 单一同位素质量: 341.20764178
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc[nH]c2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1c[nH]cn1)Cn1cncn1
• InChI: InChI=1S/C16H23N9/c1-2-25-15(9-24-12-18-11-20-24)21-22-16(25)13-3-5-23(6-4-13)8-14-7-17-10-19-14/h7,10-13H,2-6,8-9H2,1H3,(H,17,19)
• InChIKey: JCMRDHQTZXVPOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.430482
• LogD (pH = 7.4): -0.98937804
• Log P: -0.6890463
• 摩尔折射率: 108.1036 cm^3
• 极化性: 35.355473 Å^3
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.908647

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.03
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6