1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 732151
• 分子式: C17H27N7O3
• 平均质量: 377.44138
• 单一同位素质量: 377.21753776
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2nonc2C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1nonc1C
• InChI: InChI=1S/C17H27N7O3/c1-5-23-15(18-24(17(23)26)10-9-21(3)4)13-7-6-8-22(11-13)16(25)14-12(2)19-27-20-14/h13H,5-11H2,1-4H3
• InChIKey: VTIWNWDVHLCZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4154758
• LogD (pH = 7.4): -0.647162
• Log P: 0.092614025
• 摩尔折射率: 100.8308 cm^3
• 极化性: 37.25629 Å^3
• 极化表面积: 98.38 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: -0.95
• LOG S: -2.45
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 6