2-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 448351
• 分子式: C16H19N5S
• 平均质量: 313.42056
• 单一同位素质量: 313.13611663
• SMILES: c1(c2n(ccn2)CCc2nc3c(s2)CCCC3)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H19N5S/c1-11-15(19-10-18-11)16-17-7-9-21(16)8-6-14-20-12-4-2-3-5-13(12)22-14/h7,9-10H,2-6,8H2,1H3,(H,18,19)
• InChIKey: BPYOACXIKDWTLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 5'-methyl-1-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.191531
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6117842
• LogD (pH = 7.4): 2.1739562
• Log P: 2.188178
• 摩尔折射率: 97.2788 cm^3
• 极化性: 33.3512 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4