4-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 313556
• 分子式: C21H19N5OS
• 平均质量: 389.47346
• 单一同位素质量: 389.13103125
• SMILES: c1(c(nc([nH]1)CNC(=O)c1c(ncs1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1scnc1C
• InChI: InChI=1S/C21H19N5OS/c1-13-6-8-15(9-7-13)18-19(16-5-3-4-10-22-16)26-17(25-18)11-23-21(27)20-14(2)24-12-28-20/h3-10,12H,11H2,1-2H3,(H,23,27)(H,25,26)
• InChIKey: IDOJQPGQWCWXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: 4-methyl-N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.082148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9035316
• LogD (pH = 7.4): 2.9307966
• Log P: 2.9312356
• 摩尔折射率: 108.8017 cm^3
• 极化性: 43.732716 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.73
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5