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

• ChemBase编号: 545852
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)Cc2ncccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)Cc1ccccn1
• InChI: InChI=1S/C17H23N5O2/c1-3-22-16(19-20(2)17(22)24)13-7-10-21(11-8-13)15(23)12-14-6-4-5-9-18-14/h4-6,9,13H,3,7-8,10-12H2,1-2H3
• InChIKey: SFQYCGMFDFRWLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{1-[2-(pyridin-2-yl)acetyl]piperidin-4-yl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-[1-(pyridin-2-ylacetyl)piperidin-4-yl]-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): 0.93310416
• LogD (pH = 7.4): 0.959985
• Log P: 0.96033955
• 摩尔折射率: 89.8981 cm^3
• 极化性: 34.37608 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.27
• LOG S: -0.53
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4