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

• ChemBase编号: 341560
• 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)c2ncoc2CC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1
• InChI: InChI=1S/C17H22N8O2/c1-3-13-15(19-11-27-13)17(26)24-6-4-12(5-7-24)16-22-21-14(23(16)2)8-25-10-18-9-20-25/h9-12H,3-8H2,1-2H3
• InChIKey: WPPSLASRAHAVGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-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-1,3-oxazole-4-carbonyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-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): -0.60280895
• LogD (pH = 7.4): -0.60243976
• Log P: -0.60243505
• 摩尔折射率: 111.2626 cm^3
• 极化性: 35.939835 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: -1.69
• LOG S: -1.77
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 5