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

• ChemBase编号: 451629
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(no2)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-2-25-16(21-22-19(25)26)12-14-8-10-24(11-9-14)13-17-20-18(23-27-17)15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3,(H,22,26)
• InChIKey: HBPSDOVWJCLIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.518177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.360021
• LogD (pH = 7.4): 3.0214555
• Log P: 3.4059765
• 摩尔折射率: 113.0791 cm^3
• 极化性: 39.12214 Å^3
• 极化表面积: 86.86 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: 1
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6