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

• ChemBase编号: 722750
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2nc(oc2)C(C)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H27N5O2/c1-5-22-15(19-20(4)17(22)23)13-6-8-21(9-7-13)10-14-11-24-16(18-14)12(2)3/h11-13H,5-10H2,1-4H3
• InChIKey: PJNYTPYSEFZMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-{1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}-2-methyl-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-isopropyl-1,3-oxazol-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.09202638
• LogD (pH = 7.4): 1.6115537
• Log P: 1.8453507
• 摩尔折射率: 91.8758 cm^3
• 极化性: 35.175644 Å^3
• 极化表面积: 65.18 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: -0.63
• LOG S: -2.4
• 极化表面积: 69.09 Å^2
• 可自由旋转的化学键: 5