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

• ChemBase编号: 656115
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(n(c(nn1)C1CCN(Cc2cocc2)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cocc1)Cn1cncn1
• InChI: InChI=1S/C17H23N7O/c1-2-24-16(10-23-13-18-12-19-23)20-21-17(24)15-3-6-22(7-4-15)9-14-5-8-25-11-14/h5,8,11-13,15H,2-4,6-7,9-10H2,1H3
• InChIKey: FTVROJSBHAUQEX-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-(furan-3-ylmethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-3-ylmethyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(3-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1219766
• LogD (pH = 7.4): -0.34756336
• Log P: 0.48819733
• 摩尔折射率: 108.1844 cm^3
• 极化性: 35.402332 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.04
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 6