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

• ChemBase编号: 849608
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2(OCCC2)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C15H24N4O3/c1-3-19-12(16-17-14(19)21)11-5-8-18(9-6-11)13(20)15(2)7-4-10-22-15/h11H,3-10H2,1-2H3,(H,17,21)
• InChIKey: GGUNYDATJJANHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6105399
• LogD (pH = 7.4): 0.610232
• Log P: 0.61054385
• 摩尔折射率: 81.2614 cm^3
• 极化性: 31.215038 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.1
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 3