4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 788687
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(OCO3)cc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29N5O4/c1-18-14-19(2)32(28-18)13-12-31-26(33)21-4-3-5-22(25(21)27(31)34)30-10-8-29(9-11-30)16-20-6-7-23-24(15-20)36-17-35-23/h3-7,14-15H,8-13,16-17H2,1-2H3
• InChIKey: HLEIWEJGRQJUGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2H-1,3-benzodioxol-5-ylmethyl)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-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(1,3-benzodioxol-5-ylmethyl)-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): 1.2391777
• LogD (pH = 7.4): 2.6261103
• Log P: 2.7804816
• 摩尔折射率: 147.8033 cm^3
• 极化性: 50.961964 Å^3
• 极化表面积: 80.14 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: 7
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.86
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 6