4-[4-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase编号: 730540
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(c2n(Cc3nc(on3)c3occc3)ccn2)nnn(c1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1nnc(c1)c1nccn1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C17H18N8O2/c1-2-14(26-9-1)17-20-15(22-27-17)11-24-8-7-19-16(24)13-10-25(23-21-13)12-3-5-18-6-4-12/h1-2,7-10,12,18H,3-6,11H2
• InChIKey: TXUFPQZKWRSKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC传统名: 4-[4-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}imidazol-2-yl)-1,2,3-triazol-1-yl]piperidine
• 别名: 4-[4-(1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3236785
• LogD (pH = 7.4): -1.5550627
• Log P: 1.0804906
• 摩尔折射率: 128.2878 cm^3
• 极化性: 36.956535 Å^3
• 极化表面积: 112.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.98
• 极化表面积: 112.62 Å^2
• 可自由旋转的化学键: 5