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

• ChemBase编号: 399472
• 分子式: C19H32N6O2
• 平均质量: 376.49638
• 单一同位素质量: 376.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)CCN2C(=O)CCC2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CCN1CCCC1=O)CN(C)C
• InChI: InChI=1S/C19H32N6O2/c1-4-25-16(14-22(2)3)20-21-19(25)15-7-11-24(12-8-15)18(27)9-13-23-10-5-6-17(23)26/h15H,4-14H2,1-3H3
• InChIKey: FQYPGZSXZGENGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.126228
• LogD (pH = 7.4): -1.1424476
• Log P: -1.0916352
• 摩尔折射率: 106.4771 cm^3
• 极化性: 39.999733 Å^3

Provided by Chembridge

• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: -0.15
• LOG S: -3.13