3-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole

• ChemBase编号: 314317
• 分子式: C17H20ClN5S
• 平均质量: 361.8922
• 单一同位素质量: 361.11279435
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCN(c2nsc3c2cccc3)CC1
• Canonical SMILES: Cc1nn(c(c1CN1CCN(CC1)c1nsc2c1cccc2)Cl)C
• InChI: InChI=1S/C17H20ClN5S/c1-12-14(16(18)21(2)19-12)11-22-7-9-23(10-8-22)17-13-5-3-4-6-15(13)24-20-17/h3-6H,7-11H2,1-2H3
• InChIKey: GVEVXKGNLQYVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole
• IUPAC传统名: 3-{4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole
• 别名: 3-{4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-1,2-benzisothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.240821
• LogD (pH = 7.4): 3.1495025
• Log P: 3.1908216
• 摩尔折射率: 111.9389 cm^3
• 极化性: 38.581657 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.59
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3