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

• ChemBase编号: 676293
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CNCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C17H27N7O/c1-4-24-15(12-23-10-7-19-13(23)2)20-21-17(24)14-5-8-22(9-6-14)16(25)11-18-3/h7,10,14,18H,4-6,8-9,11-12H2,1-3H3
• InChIKey: JOORCJCATFDUMI-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-(methylamino)ethan-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-(methylamino)ethanone
• 别名: 2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.1352353
• LogD (pH = 7.4): -2.8009942
• Log P: -1.1542461
• 摩尔折射率: 97.6786 cm^3
• 极化性: 36.559547 Å^3
• 极化表面积: 80.87 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: 1
• Log P: -0.54
• LOG S: -2.57
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6