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

• ChemBase编号: 515920
• 分子式: C17H15N5S
• 平均质量: 321.3995
• 单一同位素质量: 321.10481651
• SMILES: c1(c2n(Cc3c(ncs3)c3ccccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1scnc1c1ccccc1
• InChI: InChI=1S/C17H15N5S/c1-12-15(20-10-19-12)17-18-7-8-22(17)9-14-16(21-11-23-14)13-5-3-2-4-6-13/h2-8,10-11H,9H2,1H3,(H,19,20)
• InChIKey: VAXUEAJVVMKDMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.29

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.183077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0678868
• LogD (pH = 7.4): 2.5714288
• Log P: 2.5849044
• 摩尔折射率: 100.8042 cm^3
• 极化性: 36.069153 Å^3
• 极化表面积: 59.39 Å^2