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

• ChemBase编号: 579047
• 分子式: C18H17N5S
• 平均质量: 335.42608
• 单一同位素质量: 335.12046657
• SMILES: n1(c(ncc1)c1ccc(n2cncc2)cc1)Cc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)Cn1ccnc1c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H17N5S/c1-2-15-12-24-17(21-15)11-22-10-8-20-18(22)14-3-5-16(6-4-14)23-9-7-19-13-23/h3-10,12-13H,2,11H2,1H3
• InChIKey: WAQGVBLPENXWMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0408974
• LogD (pH = 7.4): 3.096676
• Log P: 3.154725
• 摩尔折射率: 115.3259 cm^3
• 极化性: 37.21612 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.28
• LOG S: -4.45
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5