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

• ChemBase编号: 351348
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(nc([nH]1)CNC(=O)c1cn(nc1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)c1cnn(c1)C
• InChI: InChI=1S/C21H20N6O/c1-14-6-8-15(9-7-14)19-20(17-5-3-4-10-22-17)26-18(25-19)12-23-21(28)16-11-24-27(2)13-16/h3-11,13H,12H2,1-2H3,(H,23,28)(H,25,26)
• InChIKey: TXGSTLMKZWDZMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.082095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4087894
• LogD (pH = 7.4): 2.4360542
• Log P: 2.4364932
• 摩尔折射率: 118.1211 cm^3
• 极化性: 42.77484 Å^3
• 极化表面积: 88.49 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: 2.83
• LOG S: -4.33
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5