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

• ChemBase编号: 374886
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: n1(c(nnc1C1CCN(Cc2nnc(o2)CC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H26N8O/c1-4-16-21-22-17(27-16)12-25-8-5-14(6-9-25)18-23-20-15(24(18)3)11-26-10-7-19-13(26)2/h7,10,14H,4-6,8-9,11-12H2,1-3H3
• InChIKey: UOISZDRRXCOWFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0235431
• LogD (pH = 7.4): -0.9757988
• Log P: -0.643719
• 摩尔折射率: 104.4573 cm^3
• 极化性: 38.08103 Å^3
• 极化表面积: 90.69 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: 7
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.42
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6