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

• ChemBase编号: 542736
• 分子式: C21H17N5S
• 平均质量: 371.45818
• 单一同位素质量: 371.12046657
• SMILES: c12n(cc(n1)Cn1c(c(nc1)c1ccccc1)c1ccncc1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)Cn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H17N5S/c1-15-11-25-12-18(24-21(25)27-15)13-26-14-23-19(16-5-3-2-4-6-16)20(26)17-7-9-22-10-8-17/h2-12,14H,13H2,1H3
• InChIKey: HOLZZEAURQCYBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4379451
• LogD (pH = 7.4): 3.7280517
• Log P: 3.7328923
• 摩尔折射率: 118.1316 cm^3
• 极化性: 42.93488 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: 3.27
• LOG S: -4.7
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 4