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

• ChemBase编号: 461890
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: C1(C(C1C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1)(C)C)(C)C
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C18H30N4O2/c1-6-22-13(19-20-16(22)24)11-12-7-9-21(10-8-12)15(23)14-17(2,3)18(14,4)5/h12,14H,6-11H2,1-5H3,(H,20,24)
• InChIKey: BLOLRVSCQJBGFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8766698
• LogD (pH = 7.4): 1.8763697
• Log P: 1.876676
• 摩尔折射率: 92.8301 cm^3
• 极化性: 35.992504 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.89
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4