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

• ChemBase编号: 781544
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c1(c2n(Cc3nc(cs3)CC)ccn2)c(nc[nH]1)C
• Canonical SMILES: CCc1csc(n1)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H15N5S/c1-3-10-7-19-11(17-10)6-18-5-4-14-13(18)12-9(2)15-8-16-12/h4-5,7-8H,3,6H2,1-2H3,(H,15,16)
• InChIKey: YIMDXOUHYQNVSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.180946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81048405
• LogD (pH = 7.4): 1.31115
• Log P: 1.3244617
• 摩尔折射率: 84.8013 cm^3
• 极化性: 28.71745 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: 2.54
• LOG S: -3.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4