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

• ChemBase编号: 760250
• 分子式: C31H29N5O4
• 平均质量: 535.59306
• 单一同位素质量: 535.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(n3nccc3)cccc2)CC1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C31H29N5O4/c1-40-23-8-4-7-22(21-23)13-16-35-30(38)25-10-5-12-27(28(25)31(35)39)33-17-19-34(20-18-33)29(37)24-9-2-3-11-26(24)36-15-6-14-32-36/h2-12,14-15,21H,13,16-20H2,1H3
• InChIKey: OTXNIOBPWIEQEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[2-(1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[2-(pyrazol-1-yl)benzoyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3-methoxyphenyl)ethyl]-4-{4-[2-(1H-pyrazol-1-yl)benzoyl]-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): 3.8945556
• LogD (pH = 7.4): 3.894612
• Log P: 3.8946128
• 摩尔折射率: 153.8244 cm^3
• 极化性: 57.211155 Å^3
• 极化表面积: 87.98 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: 4.17
• LOG S: -6.99
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 6