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

• ChemBase编号: 488652
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COC(C)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)COC(C)C)Cn1cncn1
• InChI: InChI=1S/C17H27N7O2/c1-4-24-15(9-23-12-18-11-19-23)20-21-17(24)14-5-7-22(8-6-14)16(25)10-26-13(2)3/h11-14H,4-10H2,1-3H3
• InChIKey: HWYMCSOTTJXGNE-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-(propan-2-yloxy)ethan-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-isopropoxyethanone
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(isopropoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.811428
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.55073136
• LogD (pH = 7.4): -0.55037016
• Log P: -0.5503655
• 摩尔折射率: 110.9504 cm^3
• 极化性: 36.802437 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.11
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7