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

• ChemBase编号: 611620
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2oc(cc2)OCC)CCC1)CC
• Canonical SMILES: CCOc1ccc(o1)C(=O)N1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H24N4O4/c1-4-21-15(18-19(3)17(21)23)12-7-6-10-20(11-12)16(22)13-8-9-14(25-13)24-5-2/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: JCJKFKBDIHORCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.16
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.49

JChem

• 摩尔折射率: 91.0776 cm^3
• 极化性: 34.52833 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.316578
• LogD (pH = 7.4): 1.316578
• Log P: 1.316578