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

• ChemBase编号: 826919
• 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)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H21N5O2S/c1-12-15-16(21(2)20-12)19-18(26-15)23-9-7-22(8-10-23)17(24)13-5-4-6-14(11-13)25-3/h4-6,11H,7-10H2,1-3H3
• InChIKey: TWNVWQGIIXKNGN-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-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(3-methoxybenzoyl)piperazine
• 别名: 5-[4-(3-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: 38.040264 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: 1.47
• LOG S: -3.16
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3