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

• ChemBase编号: 482713
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1(c(nnc1C1CCN(C(=O)Cc2nonc2C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)Cc1nonc1C)CN(C)C
• InChI: InChI=1S/C17H27N7O2/c1-5-24-15(11-22(3)4)18-19-17(24)13-6-8-23(9-7-13)16(25)10-14-12(2)20-26-21-14/h13H,5-11H2,1-4H3
• InChIKey: ZDHUEEXLLBEHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: 1-(4-ethyl-5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.7682309
• LogD (pH = 7.4): -0.7844505
• Log P: -0.73363817
• 摩尔折射率: 100.4942 cm^3
• 极化性: 36.82073 Å^3
• 极化表面积: 93.18 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: 7
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.03
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6