1-ethyl-3-[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 736688
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(c2nc(nn2CCO)CC2CCN(CC2)C)c(=O)n(c(cc1C)C)CC
• Canonical SMILES: OCCn1nc(nc1c1c(C)cc(n(c1=O)CC)C)CC1CCN(CC1)C
• InChI: InChI=1S/C20H31N5O2/c1-5-24-15(3)12-14(2)18(20(24)27)19-21-17(22-25(19)10-11-26)13-16-6-8-23(4)9-7-16/h12,16,26H,5-11,13H2,1-4H3
• InChIKey: JAEBKZJDMONPEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[2-(2-hydroxyethyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]-4,6-dimethylpyridin-2-one
• 别名: 1-ethyl-3-{1-(2-hydroxyethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.383355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7169935
• LogD (pH = 7.4): -0.02930634
• Log P: 1.4962509
• 摩尔折射率: 121.0166 cm^3
• 极化性: 40.73486 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.18
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6