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

• ChemBase编号: 699630
• 分子式: C31H33N5O3
• 平均质量: 523.62542
• 单一同位素质量: 523.25833994
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1)CCn1nc(cc1C)C
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C31H33N5O3/c1-21-19-22(2)36(32-21)18-17-35-30(37)26-9-6-10-27(29(26)31(35)38)34-15-13-33(14-16-34)20-23-11-12-28(39-3)25-8-5-4-7-24(23)25/h4-12,19H,13-18,20H2,1-3H3
• InChIKey: QXGSTAAQWKOKGZ-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-methoxynaphthalen-1-yl)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-methoxynaphthalen-1-yl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{4-[(4-methoxy-1-naphthyl)methyl]-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): 1.5260667
• LogD (pH = 7.4): 3.2923222
• Log P: 3.9890535
• 摩尔折射率: 164.9498 cm^3
• 极化性: 58.49734 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -6.09
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6