2-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 359736
• 分子式: C25H24N4O3
• 平均质量: 428.48306
• 单一同位素质量: 428.18484065
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC(c2c(c3c(C)cccc3)cn[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C25H24N4O3/c1-16-6-2-3-7-18(16)21-14-26-27-23(21)17-10-12-28(13-11-17)22(30)15-29-24(31)19-8-4-5-9-20(19)25(29)32/h2-9,14,17H,10-13,15H2,1H3,(H,26,27)
• InChIKey: FFBOGTCDFQOCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(2-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)isoindole-1,3-dione
• 别名: 2-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-2-oxoethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.288048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6134932
• LogD (pH = 7.4): 2.6135583
• Log P: 2.6135592
• 摩尔折射率: 122.5166 cm^3
• 极化性: 46.60773 Å^3
• 极化表面积: 86.37 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: 2.82
• LOG S: -5.86
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4