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

• ChemBase编号: 426750
• 分子式: C20H18N4S
• 平均质量: 346.44872
• 单一同位素质量: 346.1252176
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)C(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(n1cnc(c1c1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C20H18N4S/c1-14(18-12-25-15(2)23-18)24-13-22-19(16-6-4-3-5-7-16)20(24)17-8-10-21-11-9-17/h3-14H,1-2H3
• InChIKey: AQZLFIIQYFNRFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3562968
• LogD (pH = 7.4): 3.61334
• Log P: 3.6176484
• 摩尔折射率: 99.7639 cm^3
• 极化性: 40.924454 Å^3
• 极化表面积: 43.6 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: 3.09
• LOG S: -4.37
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4