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

• ChemBase编号: 480383
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-15-16(21(2)20-12)19-18(26-15)23-10-8-22(9-11-23)17(24)13-6-4-5-7-14(13)25-3/h4-7H,8-11H2,1-3H3
• InChIKey: WEZVBNLBCNVBNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-methoxybenzoyl)piperazine
• 别名: 5-[4-(2-methoxybenzoyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.246433
• LogD (pH = 7.4): 2.2465246
• Log P: 2.2465258
• 摩尔折射率: 112.1826 cm^3
• 极化性: 38.042294 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3