1-{4-[4-methyl-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: 606995
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COC(C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: CC(OCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1cncn1)C
• InChI: InChI=1S/C16H25N7O2/c1-12(2)25-9-15(24)22-6-4-13(5-7-22)16-20-19-14(21(16)3)8-23-11-17-10-18-23/h10-13H,4-9H2,1-3H3
• InChIKey: NTAXXLFXYLNPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-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: 2-isopropoxy-1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-(isopropoxyacetyl)-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

• Acid pKa: 19.811428
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.90754735
• LogD (pH = 7.4): -0.9071782
• Log P: -0.9071735
• 摩尔折射率: 106.2018 cm^3
• 极化性: 34.972435 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: -0.57
• LOG S: -2.56
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6