5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-phenyl-1,3-thiazole

• ChemBase编号: 680562
• 分子式: C17H15N5S
• 平均质量: 321.3995
• 单一同位素质量: 321.10481651
• SMILES: c1(c2n(ccn2)CCc2nc[nH]c2)sc(nc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncc(s1)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C17H15N5S/c1-2-4-13(5-3-1)17-20-11-15(23-17)16-19-7-9-22(16)8-6-14-10-18-12-21-14/h1-5,7,9-12H,6,8H2,(H,18,21)
• InChIKey: MBUULLTXNKWBCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-phenyl-1,3-thiazole
• IUPAC传统名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]imidazol-2-yl}-2-phenyl-1,3-thiazole
• 别名: 5-{1-[2-(1H-imidazol-4-yl)ethyl]-1H-imidazol-2-yl}-2-phenyl-1,3-thiazole

理论计算性质

JChem

• Acid pKa: 14.4343605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6790906
• LogD (pH = 7.4): 2.6344826
• Log P: 2.707979
• 摩尔折射率: 110.8498 cm^3
• 极化性: 35.415176 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.53
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5