3-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 438029
• 分子式: C15H23N7O3
• 平均质量: 349.38822
• 单一同位素质量: 349.18623763
• SMILES: n1(c(=O)n(nc1C1CNCCC1)Cc1nc(C(=O)N(C)C)on1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1noc(n1)C(=O)N(C)C)C1CCCNC1
• InChI: InChI=1S/C15H23N7O3/c1-4-21-12(10-6-5-7-16-8-10)18-22(15(21)24)9-11-17-13(25-19-11)14(23)20(2)3/h10,16H,4-9H2,1-3H3
• InChIKey: VGDQRGUEUJHHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[4-ethyl-5-oxo-3-(piperidin-3-yl)-1,2,4-triazol-1-yl]methyl}-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[(4-ethyl-5-oxo-3-piperidin-3-yl-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl]-N,N-dimethyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4517975
• LogD (pH = 7.4): -1.109319
• Log P: 0.7799307
• 摩尔折射率: 91.0736 cm^3
• 极化性: 33.677452 Å^3
• 极化表面积: 107.17 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: 7
• 质子供体: 1
• Log P: -2.14
• LOG S: -1.23
• 极化表面积: 111.08 Å^2
• 可自由旋转的化学键: 5