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

• ChemBase编号: 439420
• 分子式: C20H21N5S
• 平均质量: 363.47924
• 单一同位素质量: 363.1517667
• SMILES: c1(n(cnc1c1ccccc1)Cc1nc(sc1)C)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1n(cnc1c1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C20H21N5S/c1-3-10-24-11-9-21-20(24)19-18(16-7-5-4-6-8-16)22-14-25(19)12-17-13-26-15(2)23-17/h4-9,11,13-14H,3,10,12H2,1-2H3
• InChIKey: ONYNNSOAXMULLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{[4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}-1,3-thiazole
• IUPAC传统名: 2-methyl-4-{[4-phenyl-5-(1-propylimidazol-2-yl)imidazol-1-yl]methyl}-1,3-thiazole
• 别名: 3'-[(2-methyl-1,3-thiazol-4-yl)methyl]-5'-phenyl-1-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): 3.327164
• LogD (pH = 7.4): 3.6229692
• Log P: 3.6286378
• 摩尔折射率: 114.5164 cm^3
• 极化性: 41.51797 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.29
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6