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

• ChemBase编号: 500958
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(n(c(nn1)C1CCN(C(=O)COC)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C15H23N7O2/c1-3-22-13(8-21-11-16-10-17-21)18-19-15(22)12-4-6-20(7-5-12)14(23)9-24-2/h10-12H,3-9H2,1-2H3
• InChIKey: XLBIXGOJBHMIIL-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-methoxyethan-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-methoxyethanone
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methoxyacetyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.836794
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3241143
• LogD (pH = 7.4): -1.3237531
• Log P: -1.3237485
• 摩尔折射率: 101.783 cm^3
• 极化性: 33.143585 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: -0.92
• LOG S: -2.15
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6