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

• ChemBase编号: 315472
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(no1)CC)Cc1ccccc1
• Canonical SMILES: CCc1noc(n1)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H24N6O2/c1-2-16-21-17(27-23-16)13-25-19(26)24(12-14-6-4-3-5-7-14)18(22-25)15-8-10-20-11-9-15/h3-7,15,20H,2,8-13H2,1H3
• InChIKey: XAUPOWOWVRXXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-piperidin-4-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): -0.118873715
• LogD (pH = 7.4): 0.6310657
• Log P: 3.2237864
• 摩尔折射率: 101.8102 cm^3
• 极化性: 38.372597 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: 0.19
• LOG S: -3.36
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6