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

• ChemBase编号: 666106
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2noc(c2)CC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cncn1
• InChI: InChI=1S/C18H24N8O2/c1-3-14-9-15(23-28-14)18(27)24-7-5-13(6-8-24)17-22-21-16(26(17)4-2)10-25-12-19-11-20-25/h9,11-13H,3-8,10H2,1-2H3
• InChIKey: RYZNXAQBBNZYIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-4-[4-ethyl-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-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-ethylisoxazol-3-yl)carbonyl]-4-[4-ethyl-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): 0.17666109
• LogD (pH = 7.4): 0.17702231
• Log P: 0.17702691
• 摩尔折射率: 116.7438 cm^3
• 极化性: 37.768604 Å^3
• 极化表面积: 107.76 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: -1.2
• LOG S: -2.29
• 极化表面积: 107.76 Å^2
• 可自由旋转的化学键: 6