2-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 563861
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-4-24-14(2)13-16(15(24)3)19(25)22-9-11-23(12-10-22)20-21-17-7-5-6-8-18(17)26-20/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: IMCBYUVILLXSIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• 别名: 2-{4-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8929918
• LogD (pH = 7.4): 3.893439
• Log P: 3.8934448
• 摩尔折射率: 106.7259 cm^3
• 极化性: 40.652264 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3