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

• ChemBase编号: 795483
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(C(=O)c2c(nco2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)C(=O)c1ocnc1C
• InChI: InChI=1S/C18H28N6O3/c1-5-23-16(20-24(18(23)26)10-9-21(3)4)14-7-6-8-22(11-14)17(25)15-13(2)19-12-27-15/h12,14H,5-11H2,1-4H3
• InChIKey: GAJCQTBFZKQOGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]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): -2.5282793
• LogD (pH = 7.4): -0.7599651
• Log P: -0.02018907
• 摩尔折射率: 101.4191 cm^3
• 极化性: 38.07817 Å^3
• 极化表面积: 85.49 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: 6
• 质子供体: 0
• Log P: -2.21
• LOG S: -1.37
• 极化表面积: 89.4 Å^2
• 可自由旋转的化学键: 6