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

• ChemBase编号: 695840
• 分子式: C18H26N8O2
• 平均质量: 386.45144
• 单一同位素质量: 386.21787211
• SMILES: c1(n(c(nn1)C1CCN(Cc2nc(no2)CCOC)CC1)C)Cn1nccc1
• Canonical SMILES: COCCc1noc(n1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C18H26N8O2/c1-24-16(12-26-8-3-7-19-26)21-22-18(24)14-4-9-25(10-5-14)13-17-20-15(23-28-17)6-11-27-2/h3,7-8,14H,4-6,9-13H2,1-2H3
• InChIKey: DXYFFZGCQWMSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2989575
• LogD (pH = 7.4): -0.07381999
• Log P: 0.024196323
• 摩尔折射率: 117.4686 cm^3
• 极化性: 38.877 Å^3
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.03
• LOG S: -2.35
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 8