2-{3-methyl-5-phenyl-[1,2]thiazolo[5,4-b]pyridin-6-yl}-1H-imidazole

• ChemBase编号: 530859
• 分子式: C16H12N4S
• 平均质量: 292.35828
• 单一同位素质量: 292.0782674
• SMILES: c12nc(c(cc1c(ns2)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: Cc1nsc2c1cc(c1ccccc1)c(n2)c1ncc[nH]1
• InChI: InChI=1S/C16H12N4S/c1-10-12-9-13(11-5-3-2-4-6-11)14(15-17-7-8-18-15)19-16(12)21-20-10/h2-9H,1H3,(H,17,18)
• InChIKey: CBGUTAYPASWCNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-5-phenyl-[1,2]thiazolo[5,4-b]pyridin-6-yl}-1H-imidazole
• IUPAC传统名: 2-{3-methyl-5-phenyl-[1,2]thiazolo[5,4-b]pyridin-6-yl}-1H-imidazole
• 别名: 6-(1H-imidazol-2-yl)-3-methyl-5-phenylisothiazolo[5,4-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.412665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2566347
• LogD (pH = 7.4): 3.2589076
• Log P: 3.258978
• 摩尔折射率: 93.4411 cm^3
• 极化性: 33.91958 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2