3-(1-methyl-1H-pyrazol-4-yl)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}propanamide

• ChemBase编号: 318988
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(c(nc([nH]1)CNC(=O)CCc1cn(nc1)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C(NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)CCc1cnn(c1)C
• InChI: InChI=1S/C23H24N6O/c1-16-6-9-18(10-7-16)22-23(19-5-3-4-12-24-19)28-20(27-22)14-25-21(30)11-8-17-13-26-29(2)15-17/h3-7,9-10,12-13,15H,8,11,14H2,1-2H3,(H,25,30)(H,27,28)
• InChIKey: HRWJUTDIUVXXOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.083807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8334215
• LogD (pH = 7.4): 2.8607874
• Log P: 2.8612273
• 摩尔折射率: 126.7735 cm^3
• 极化性: 46.682564 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.37
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7