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

• ChemBase编号: 595496
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)c2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H20N4O4/c1-22-20(27)24(15-8-3-2-4-9-15)18(21-22)14-7-5-11-23(13-14)19(26)17(25)16-10-6-12-28-16/h2-4,6,8-10,12,14H,5,7,11,13H2,1H3
• InChIKey: LFSBLNJLLFTFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-yl)-2-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• IUPAC传统名: 1-(furan-2-yl)-2-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethane-1,2-dione
• 别名: 5-{1-[2-furyl(oxo)acetyl]piperidin-3-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1889596
• LogD (pH = 7.4): 2.1889596
• Log P: 2.1889596
• 摩尔折射率: 100.583 cm^3
• 极化性: 38.12756 Å^3
• 极化表面积: 86.43 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: 5
• 质子供体: 0
• Log P: -0.79
• LOG S: -2.61
• 极化表面积: 90.34 Å^2
• 可自由旋转的化学键: 4