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

• ChemBase编号: 489002
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)COC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C17H26N6O2/c1-4-23-15(11-22-10-7-18-13(22)2)19-20-17(23)14-5-8-21(9-6-14)16(24)12-25-3/h7,10,14H,4-6,8-9,11-12H2,1-3H3
• InChIKey: SZJPQCFDSINJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)-2-methoxyethanone
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8419002
• LogD (pH = 7.4): -1.0591207
• Log P: -0.83681816
• 摩尔折射率: 95.9977 cm^3
• 极化性: 35.75009 Å^3
• 极化表面积: 78.07 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: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -2.87
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6