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

• ChemBase编号: 537808
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)n(nc1C1CNCCC1)Cc1nc(on1)c1ccc(cc1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1noc(n1)c1ccc(cc1)C)C1CCCNC1
• InChI: InChI=1S/C19H24N6O2/c1-3-24-17(15-5-4-10-20-11-15)22-25(19(24)26)12-16-21-18(27-23-16)14-8-6-13(2)7-9-14/h6-9,15,20H,3-5,10-12H2,1-2H3
• InChIKey: MJEFFAXJNUQJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-{[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-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: 1
• LogD (pH = 5.5): 0.45611745
• LogD (pH = 7.4): 1.7985959
• Log P: 3.6878457
• 摩尔折射率: 112.8674 cm^3
• 极化性: 39.046383 Å^3
• 极化表面积: 86.86 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5