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

• ChemBase编号: 568944
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1n(ccn1)CC)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1nccn1CC)C1CCNCC1
• InChI: InChI=1S/C15H24N6O/c1-3-19-10-9-17-13(19)11-21-15(22)20(4-2)14(18-21)12-5-7-16-8-6-12/h9-10,12,16H,3-8,11H2,1-2H3
• InChIKey: ODMKBBGQNLQNFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(1-ethylimidazol-2-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(1-ethyl-1H-imidazol-2-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5604844
• LogD (pH = 7.4): -2.0888767
• Log P: 0.6075331
• 摩尔折射率: 84.6789 cm^3
• 极化性: 32.31646 Å^3
• 极化表面积: 65.76 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.8
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5