2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 736733
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)OC)CC1)CCn1nc(cc1C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H31N5O3/c1-19-17-20(2)32(28-19)16-15-31-26(33)23-5-4-6-24(25(23)27(31)34)30-13-11-29(12-14-30)18-21-7-9-22(35-3)10-8-21/h4-10,17H,11-16,18H2,1-3H3
• InChIKey: HBMFXUQODXCTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(4-methoxybenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1116573
• LogD (pH = 7.4): 2.703675
• Log P: 2.9995768
• 摩尔折射率: 148.4996 cm^3
• 极化性: 50.995457 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.81
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6