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

• ChemBase编号: 402858
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)c2nc([nH]c2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2c[nH]c(n2)C)nn(c1=O)C
• InChI: InChI=1S/C16H24N6O2/c1-4-22-14(19-20(3)16(22)24)9-12-5-7-21(8-6-12)15(23)13-10-17-11(2)18-13/h10,12H,4-9H2,1-3H3,(H,17,18)
• InChIKey: RWZZSNHVFLPKSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.42547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3643201
• LogD (pH = 7.4): 0.39065588
• Log P: 0.3910428
• 摩尔折射率: 89.9742 cm^3
• 极化性: 33.68669 Å^3
• 极化表面积: 84.9 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: 1
• Log P: -0.13
• LOG S: -2.82
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 4