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

• ChemBase编号: 839578
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2nc(ncc2)CC)CC1)C)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H26N6O/c1-4-15-18-9-6-14(19-15)12-22-10-7-13(8-11-22)16-20-21(3)17(24)23(16)5-2/h6,9,13H,4-5,7-8,10-12H2,1-3H3
• InChIKey: AACDZMJOXMLOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}-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): 0.66838235
• LogD (pH = 7.4): 2.230434
• Log P: 2.4974961
• 摩尔折射率: 93.4399 cm^3
• 极化性: 35.549763 Å^3
• 极化表面积: 64.93 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: 0
• Log P: -1.2
• LOG S: -1.9
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5