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

• ChemBase编号: 420883
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C16H19N5S/c1-12-14(18-11-17-12)10-20-6-8-21(9-7-20)16-13-4-2-3-5-15(13)22-19-16/h2-5,11H,6-10H2,1H3,(H,17,18)
• InChIKey: FFPLAQGFKKXAJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7899988
• LogD (pH = 7.4): 2.1202927
• Log P: 2.2454374
• 摩尔折射率: 91.0619 cm^3
• 极化性: 34.9286 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.68
• LOG S: -1.91
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3