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

• ChemBase编号: 699917
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CCc1c2c(ccc1)cccc2)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCc1cccc2c1cccc2)C1CCNCC1
• InChI: InChI=1S/C21H26N4O/c1-2-24-20(18-10-13-22-14-11-18)23-25(21(24)26)15-12-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,18,22H,2,10-15H2,1H3
• InChIKey: CAJBZSALIXYJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[2-(naphthalen-1-yl)ethyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[2-(naphthalen-1-yl)ethyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[2-(1-naphthyl)ethyl]-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.5
• 极化表面积: 51.85 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12834933
• LogD (pH = 7.4): 0.78174776
• Log P: 3.3504906
• 摩尔折射率: 103.957 cm^3
• 极化性: 41.259117 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5