4-ethyl-3-[1-(2-methoxypyrimidine-5-carbonyl)piperidin-3-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 343247
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2cnc(nc2)OC)CCC1)CC
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C16H22N6O3/c1-4-22-13(19-20(2)16(22)24)11-6-5-7-21(10-11)14(23)12-8-17-15(25-3)18-9-12/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: JUZQNQPEUDRAJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5655078
• LogD (pH = 7.4): 0.5655081
• Log P: 0.5655081
• 摩尔折射率: 91.2951 cm^3
• 极化性: 34.040756 Å^3
• 极化表面积: 91.23 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: 6
• 质子供体: 0
• Log P: -2.19
• LOG S: -1.17
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 4