1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 676004
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)C(=O)c2cnccc2)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C(=O)c1cccnc1)CN(C)C
• InChI: InChI=1S/C19H26N6O2/c1-4-25-16(13-23(2)3)21-22-18(25)14-7-10-24(11-8-14)19(27)17(26)15-6-5-9-20-12-15/h5-6,9,12,14H,4,7-8,10-11,13H2,1-3H3
• InChIKey: HAPYMCCSZYNKCG-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-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2158697
• LogD (pH = 7.4): -0.22873825
• Log P: -0.17788297
• 摩尔折射率: 104.6373 cm^3
• 极化性: 39.05013 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.98
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6