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

• ChemBase编号: 623040
• 分子式: C24H27N5O2S
• 平均质量: 449.56848
• 单一同位素质量: 449.18854613
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cscc2)CC1)CCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C24H27N5O2S/c1-17-14-18(2)29(25-17)12-11-28-23(30)20-4-3-5-21(22(20)24(28)31)27-9-7-26(8-10-27)15-19-6-13-32-16-19/h3-6,13-14,16H,7-12,15H2,1-2H3
• InChIKey: BKTBSKHDYKZZTL-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-(thiophen-3-ylmethyl)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-(thiophen-3-ylmethyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-[4-(3-thienylmethyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0133505
• LogD (pH = 7.4): 2.6226974
• Log P: 2.93769
• 摩尔折射率: 139.1422 cm^3
• 极化性: 47.142815 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.98
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6