3-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 319987
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2cnc(cc2)OCC)CCC1)CC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H27N5O2/c1-4-23-17(20-21(3)18(23)24)15-7-6-10-22(13-15)12-14-8-9-16(19-11-14)25-5-2/h8-9,11,15H,4-7,10,12-13H2,1-3H3
• InChIKey: BDEXGQUYJAFEAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-3-yl}-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(6-ethoxypyridin-3-yl)methyl]piperidin-3-yl}-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4022072
• LogD (pH = 7.4): 1.9394628
• Log P: 2.1872299
• 摩尔折射率: 97.2609 cm^3
• 极化性: 37.19647 Å^3
• 极化表面积: 61.27 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 6