1-(furan-2-yl)-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethane-1,2-dione

• ChemBase编号: 625146
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: C(=O)(C(=O)N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)c1occc1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C21H21N3O3/c1-14-6-8-15(9-7-14)17-12-22-23-19(17)16-4-2-10-24(13-16)21(26)20(25)18-5-3-11-27-18/h3,5-9,11-12,16H,2,4,10,13H2,1H3,(H,22,23)
• InChIKey: HOSFMUUYWARXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8107014
• LogD (pH = 7.4): 2.810767
• Log P: 2.8107677
• 摩尔折射率: 102.7683 cm^3
• 极化性: 39.72825 Å^3
• 极化表面积: 79.2 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.76
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4