1-(furan-2-yl)-2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethane-1,2-dione

• ChemBase编号: 336128
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)C(=O)c2occc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C14H16N4O3/c1-9-15-13(17-16-9)10-4-6-18(7-5-10)14(20)12(19)11-3-2-8-21-11/h2-3,8,10H,4-7H2,1H3,(H,15,16,17)
• InChIKey: IIRLXYSJJGUTIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• 别名: 1-(2-furyl)-2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 9.136827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6513602
• LogD (pH = 7.4): 0.6439011
• Log P: 0.6515674
• 摩尔折射率: 75.985 cm^3
• 极化性: 27.99665 Å^3
• 极化表面积: 92.09 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: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -1.72
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3