4-ethyl-3-[1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 677609
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CCc2nc3n(c2)cccc3)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H26N6O2/c1-3-26-19(22-23(2)20(26)28)15-9-12-24(13-10-15)18(27)8-7-16-14-25-11-5-4-6-17(25)21-16/h4-6,11,14-15H,3,7-10,12-13H2,1-2H3
• InChIKey: DPBSHYPTVHAEPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(3-{imidazo[1,2-a]pyridin-2-yl}propanoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(3-imidazo[1,2-a]pyridin-2-ylpropanoyl)piperidin-4-yl]-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15757285
• LogD (pH = 7.4): 0.86957794
• Log P: 0.8969499
• 摩尔折射率: 106.4826 cm^3
• 极化性: 40.073208 Å^3
• 极化表面积: 73.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.19
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 5