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

• ChemBase编号: 707738
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(n(c(nn1)C1CN(Cc2nc(no2)CC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCc1noc(n1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H24N8O/c1-3-14-19-16(26-22-14)12-24-8-4-6-13(10-24)17-21-20-15(23(17)2)11-25-9-5-7-18-25/h5,7,9,13H,3-4,6,8,10-12H2,1-2H3
• InChIKey: VHQGCOHMGSXQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-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): -0.68613976
• LogD (pH = 7.4): 0.70227104
• Log P: 0.8578953
• 摩尔折射率: 110.7887 cm^3
• 极化性: 36.31663 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: 0.77
• LOG S: -1.45
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6