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

• ChemBase编号: 315772
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2noc(c2)CC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H22N8O2/c1-3-13-8-14(22-27-13)17(26)24-6-4-12(5-7-24)16-21-20-15(23(16)2)9-25-11-18-10-19-25/h8,10-12H,3-7,9H2,1-2H3
• InChIKey: BHUZUALRBHFJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-ethylisoxazol-3-yl)carbonyl]-4-[4-methyl-5-(1H-1,2,4-triazol-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): -0.18015492
• LogD (pH = 7.4): -0.17978574
• Log P: -0.17978103
• 摩尔折射率: 111.9952 cm^3
• 极化性: 35.942745 Å^3
• 极化表面积: 107.76 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: -1.73
• LOG S: -1.73
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 5