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

• ChemBase编号: 342637
• 分子式: C19H16N4S
• 平均质量: 332.42214
• 单一同位素质量: 332.10956753
• SMILES: n1(c(ncc1)c1nc(ccc1)C)Cc1c(ncs1)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)c1nccn1Cc1scnc1c1ccccc1
• InChI: InChI=1S/C19H16N4S/c1-14-6-5-9-16(22-14)19-20-10-11-23(19)12-17-18(21-13-24-17)15-7-3-2-4-8-15/h2-11,13H,12H2,1H3
• InChIKey: OTMDNQBBUPMTBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9494898
• LogD (pH = 7.4): 3.9515252
• Log P: 3.9515512
• 摩尔折射率: 105.443 cm^3
• 极化性: 38.394337 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: 3.58
• LOG S: -4.68
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4