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

• ChemBase编号: 584855
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nc(on2)C(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)c2noc(n2)C(C)C)nn(c1=O)C
• InChI: InChI=1S/C16H26N6O2/c1-5-22-13(18-20(4)16(22)23)10-12-6-8-21(9-7-12)15-17-14(11(2)3)24-19-15/h11-12H,5-10H2,1-4H3
• InChIKey: MKURCXNNHJPMJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-({1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]methyl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{[1-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]methyl}-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): 2.5340466
• LogD (pH = 7.4): 2.5340478
• Log P: 2.5340478
• 摩尔折射率: 92.7117 cm^3
• 极化性: 33.95807 Å^3
• 极化表面积: 78.07 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: -0.74
• LOG S: -2.32
• 极化表面积: 81.98 Å^2
• 可自由旋转的化学键: 5