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

• ChemBase编号: 517758
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c1(c2n(ccn2)CCc2c(ncs2)C)c(nc[nH]1)C
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C13H15N5S/c1-9-11(19-8-17-9)3-5-18-6-4-14-13(18)12-10(2)15-7-16-12/h4,6-8H,3,5H2,1-2H3,(H,15,16)
• InChIKey: KASGPRDMOJFMOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3989501
• LogD (pH = 7.4): 0.9576777
• Log P: 0.97186005
• 摩尔折射率: 85.4969 cm^3
• 极化性: 28.640188 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: 1.4
• LOG S: -2.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4