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

• ChemBase编号: 662028
• 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(Cc2c(c(c(cc2)OC)C)OC)CC1)CCn1nc(cc1C)C
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C29H35N5O4/c1-19-17-20(2)34(30-19)16-15-33-28(35)23-7-6-8-24(26(23)29(33)36)32-13-11-31(12-14-32)18-22-9-10-25(37-4)21(3)27(22)38-5/h6-10,17H,11-16,18H2,1-5H3
• InChIKey: KQWNAMGXRLFNMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-1-yl}-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2,4-dimethoxy-3-methylbenzyl)-1-piperazinyl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 1.7832916
• LogD (pH = 7.4): 3.1911476
• Log P: 3.355327
• 摩尔折射率: 160.004 cm^3
• 极化性: 55.28754 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.17
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6