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

• ChemBase编号: 782858
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nc([nH]c2)c2ccccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-2-25-17(22-23-19(25)27)14-8-10-24(11-9-14)18(26)15-12-20-16(21-15)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3,(H,20,21)(H,23,27)
• InChIKey: UBDJADDXIMVIPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.034908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8787513
• LogD (pH = 7.4): 1.8794935
• Log P: 1.8804708
• 摩尔折射率: 111.1633 cm^3
• 极化性: 38.453693 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.16
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 4