1-(2,3-dihydro-1H-inden-2-yl)-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine

• ChemBase编号: 743170
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C19H23N5S/c1-13-17-18(22(2)21-13)20-19(25-17)24-9-7-23(8-10-24)16-11-14-5-3-4-6-15(14)12-16/h3-6,16H,7-12H2,1-2H3
• InChIKey: PIDVDRQAPXROHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazine
• 别名: 5-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88755786
• LogD (pH = 7.4): 2.658925
• Log P: 3.435918
• 摩尔折射率: 113.1251 cm^3
• 极化性: 38.818626 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.38
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2