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

• ChemBase编号: 650731
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c1(n(c(nn1)C1CN(Cc2nnc(o2)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1nnc(o1)CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H22N8O/c1-12-18-20-15(25-12)11-23-7-3-5-13(9-23)16-21-19-14(22(16)2)10-24-8-4-6-17-24/h4,6,8,13H,3,5,7,9-11H2,1-2H3
• InChIKey: PYNJJNBTFIKJIN-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-(1H-pyrazol-1-ylmethyl)-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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-methyl-1,3,4-oxadiazol-2-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): -2.6150224
• LogD (pH = 7.4): -1.1723635
• Log P: -0.98875815
• 摩尔折射率: 106.2876 cm^3
• 极化性: 34.485878 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: 0.24
• LOG S: -2.2
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 5