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

• ChemBase编号: 704712
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2nnc(o2)C)CCC1)C
• Canonical SMILES: Cc1nnc(o1)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H24N8O/c1-12-18-6-8-25(12)10-15-20-22-17(23(15)3)14-5-4-7-24(9-14)11-16-21-19-13(2)26-16/h6,8,14H,4-5,7,9-11H2,1-3H3
• InChIKey: UNTDQIOUNZNZIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.8265128
• LogD (pH = 7.4): -1.5967968
• Log P: -1.1883475
• 摩尔折射率: 99.6764 cm^3
• 极化性: 36.248722 Å^3
• 极化表面积: 90.69 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: 7
• 质子供体: 0
• Log P: -0.06
• LOG S: -2.05
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 5