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

• ChemBase编号: 522132
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: C1(=O)c2c(C(=O)N1CCOC)cccc2N1CCN(C(=O)c2cc(n3nc(cc3C)C)ccc2)CC1
• Canonical SMILES: COCCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C27H29N5O4/c1-18-16-19(2)32(28-18)21-7-4-6-20(17-21)25(33)30-12-10-29(11-13-30)23-9-5-8-22-24(23)27(35)31(26(22)34)14-15-36-3/h4-9,16-17H,10-15H2,1-3H3
• InChIKey: CXNNFDRLWFXBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}-2-(2-methoxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]piperazin-1-yl}-2-(2-methoxyethyl)isoindole-1,3-dione
• 别名: 4-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-1-piperazinyl}-2-(2-methoxyethyl)-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): 2.321791
• LogD (pH = 7.4): 2.3230891
• Log P: 2.3231058
• 摩尔折射率: 138.7783 cm^3
• 极化性: 51.170265 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -6.06
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5