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

• ChemBase编号: 744659
• 分子式: C29H35N5O4
• 平均质量: 517.6193
• 单一同位素质量: 517.26890463
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)OCC)CC1)CCn1nc(cc1C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H35N5O4/c1-5-38-26-18-22(9-10-25(26)37-4)19-31-11-13-32(14-12-31)24-8-6-7-23-27(24)29(36)33(28(23)35)15-16-34-21(3)17-20(2)30-34/h6-10,17-18H,5,11-16,19H2,1-4H3
• InChIKey: SACJGYOUAAGYBM-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-[(3-ethoxy-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-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(3-ethoxy-4-methoxybenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6181107
• LogD (pH = 7.4): 3.031712
• Log P: 3.1987135
• 摩尔折射率: 159.7114 cm^3
• 极化性: 55.362835 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.39
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6