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

• ChemBase编号: 529064
• 分子式: C19H19N5S
• 平均质量: 349.45266
• 单一同位素质量: 349.13611663
• SMILES: c1(n(cnc1c1ccccc1)C(c1nccs1)CC)c1n(ccn1)C
• Canonical SMILES: CCC(n1cnc(c1c1nccn1C)c1ccccc1)c1nccs1
• InChI: InChI=1S/C19H19N5S/c1-3-15(19-21-10-12-25-19)24-13-22-16(14-7-5-4-6-8-14)17(24)18-20-9-11-23(18)2/h4-13,15H,3H2,1-2H3
• InChIKey: XRJARFMRCJKXLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4023163
• LogD (pH = 7.4): 3.7033815
• Log P: 3.709224
• 摩尔折射率: 109.6702 cm^3
• 极化性: 39.76069 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 2.65
• LOG S: -4.01
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5