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

• ChemBase编号: 471765
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(n(cnc1c1ccccc1)Cc1sc(nc1C)C)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc(c(s1)Cn1cnc(c1c1[nH]cnc1C)c1ccccc1)C
• InChI: InChI=1S/C19H19N5S/c1-12-16(25-14(3)23-12)9-24-11-22-18(15-7-5-4-6-8-15)19(24)17-13(2)20-10-21-17/h4-8,10-11H,9H2,1-3H3,(H,20,21)
• InChIKey: GICCLHHQXUJANG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.034135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7668992
• LogD (pH = 7.4): 2.364263
• Log P: 2.3817954
• 摩尔折射率: 99.7485 cm^3
• 极化性: 40.28115 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4