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

• ChemBase编号: 754050
• 分子式: C20H16N6S
• 平均质量: 372.44624
• 单一同位素质量: 372.11571554
• SMILES: c12n(nc(s1)C)cc(n2)Cn1c(c(nc1)c1ccccc1)c1ccncc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)Cn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C20H16N6S/c1-14-24-26-12-17(23-20(26)27-14)11-25-13-22-18(15-5-3-2-4-6-15)19(25)16-7-9-21-10-8-16/h2-10,12-13H,11H2,1H3
• InChIKey: NSUJGCFYQZVHHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.928041
• LogD (pH = 7.4): 3.1950154
• Log P: 3.1995428
• 摩尔折射率: 125.6127 cm^3
• 极化性: 42.0349 Å^3
• 极化表面积: 60.9 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4