2-[4-(4-methyl-1H-imidazole-5-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 319448
• 分子式: C16H17N5OS
• 平均质量: 327.40408
• 单一同位素质量: 327.11538119
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2c(nc[nH]2)C)CC1
• Canonical SMILES: Cc1nc[nH]c1C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5OS/c1-11-14(18-10-17-11)15(22)20-6-8-21(9-7-20)16-19-12-4-2-3-5-13(12)23-16/h2-5,10H,6-9H2,1H3,(H,17,18)
• InChIKey: YXSXPSVTVATRSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.920337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6353934
• LogD (pH = 7.4): 1.7647446
• Log P: 1.7668552
• 摩尔折射率: 89.4462 cm^3
• 极化性: 34.407215 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.42
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2