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

• ChemBase编号: 602008
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(=O)c2occc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H20N4O4/c25-17(16-7-4-12-28-16)19(26)23-10-8-15(9-11-23)18-21-22-20(27)24(18)13-14-5-2-1-3-6-14/h1-7,12,15H,8-11,13H2,(H,22,27)
• InChIKey: IMHXVFJXAQFGLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8758868
• LogD (pH = 7.4): 1.8755713
• Log P: 1.8758907
• 摩尔折射率: 100.6753 cm^3
• 极化性: 38.141483 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.8
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 5