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

• ChemBase编号: 408493
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(n(c(nn1)C1CCN(Cc2onc(c2)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1onc(c1)C)Cn1cncn1
• InChI: InChI=1S/C17H24N8O/c1-3-25-16(10-24-12-18-11-19-24)20-21-17(25)14-4-6-23(7-5-14)9-15-8-13(2)22-26-15/h8,11-12,14H,3-7,9-10H2,1-2H3
• InChIKey: BWNGMQCZWMKXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(3-methyl-1,2-oxazol-5-yl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(3-methylisoxazol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.5475159
• LogD (pH = 7.4): -0.8085384
• Log P: -0.23613149
• 摩尔折射率: 111.582 cm^3
• 极化性: 36.30739 Å^3
• 极化表面积: 90.69 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: -0.42
• LOG S: -1.74
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6