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

• ChemBase编号: 411522
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)c2cnccc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C17H21N5O3/c1-3-22-15(19-20(2)17(22)25)13-7-5-9-21(11-13)16(24)14(23)12-6-4-8-18-10-12/h4,6,8,10,13H,3,5,7,9,11H2,1-2H3
• InChIKey: DTBBPAWIDFRIMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 4-ethyl-2-methyl-5-{1-[oxo(pyridin-3-yl)acetyl]piperidin-3-yl}-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): 0.6064963
• LogD (pH = 7.4): 0.6098471
• Log P: 0.60989004
• 摩尔折射率: 91.0062 cm^3
• 极化性: 34.46763 Å^3
• 极化表面积: 86.18 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: 5
• 质子供体: 0
• Log P: -1.87
• LOG S: -1.42
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 4