1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 447836
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C(C)(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C17H27N7O/c1-5-24-14(10-23-12-18-11-19-23)20-21-15(24)13-6-8-22(9-7-13)16(25)17(2,3)4/h11-13H,5-10H2,1-4H3
• InChIKey: OZTSOCGOFSKVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2,2-dimethylpropan-1-one
• 别名: 1-(2,2-dimethylpropanoyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6495428
• LogD (pH = 7.4): 0.64990485
• Log P: 0.64990944
• 摩尔折射率: 109.032 cm^3
• 极化性: 36.077023 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.12
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5