4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 555322
• 分子式: C27H24ClN5O2S
• 平均质量: 518.02976
• 单一同位素质量: 517.13392371
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(n[nH]c2)c2ccc(cc2)Cl)CC1)Cc1cscc1
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccsc1
• InChI: InChI=1S/C27H24ClN5O2S/c28-21-6-4-19(5-7-21)25-20(14-29-30-25)16-31-9-11-32(12-10-31)23-3-1-2-22-24(23)27(35)33(26(22)34)15-18-8-13-36-17-18/h1-8,13-14,17H,9-12,15-16H2,(H,29,30)
• InChIKey: ZVHQGPVHNZWIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-(4-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-2-(3-thienylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 14.473393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9999323
• LogD (pH = 7.4): 4.6580844
• Log P: 5.042955
• 摩尔折射率: 144.2776 cm^3
• 极化性: 54.56981 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.06
• LOG S: -6.27
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6