3-[2-(5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-4-phenyl-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase编号: 765240
• 分子式: C22H19N5S
• 平均质量: 385.48476
• 单一同位素质量: 385.13611663
• SMILES: c1(c2c(ncn2CCc2cnccc2)c2ccccc2)n2c(nc1C)scc2
• Canonical SMILES: Cc1nc2n(c1c1n(CCc3cccnc3)cnc1c1ccccc1)ccs2
• InChI: InChI=1S/C22H19N5S/c1-16-20(27-12-13-28-22(27)25-16)21-19(18-7-3-2-4-8-18)24-15-26(21)11-9-17-6-5-10-23-14-17/h2-8,10,12-15H,9,11H2,1H3
• InChIKey: HKBOOCLXIHYOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-4-phenyl-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC传统名: 3-[2-(5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-4-phenylimidazol-1-yl)ethyl]pyridine
• 别名: 6-methyl-5-[4-phenyl-1-(2-pyridin-3-ylethyl)-1H-imidazol-5-yl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9752114
• LogD (pH = 7.4): 3.339176
• Log P: 3.3455923
• 摩尔折射率: 122.8215 cm^3
• 极化性: 44.706364 Å^3
• 极化表面积: 48.01 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: 3.45
• LOG S: -3.66
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 5