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

• ChemBase编号: 542464
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1(c(nn(c1=O)CCOc1c(cc(cc1)C)C)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCOc1ccc(cc1C)C)C1CCCNC1
• InChI: InChI=1S/C19H28N4O2/c1-4-22-18(16-6-5-9-20-13-16)21-23(19(22)24)10-11-25-17-8-7-14(2)12-15(17)3/h7-8,12,16,20H,4-6,9-11,13H2,1-3H3
• InChIKey: VYDWXQIBDWYNNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[2-(2,4-dimethylphenoxy)ethyl]-4-ethyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.039062746
• LogD (pH = 7.4): 1.290232
• Log P: 3.1746795
• 摩尔折射率: 98.6198 cm^3
• 极化性: 37.93312 Å^3
• 极化表面积: 57.17 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.08
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 6