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

• ChemBase编号: 765283
• 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)Cn1nccc1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: Cc1ccc(cc1)c1nc([nH]c1c1ccccn1)CNC(=O)Cn1cccn1
• InChI: InChI=1S/C21H20N6O/c1-15-6-8-16(9-7-15)20-21(17-5-2-3-10-22-17)26-18(25-20)13-23-19(28)14-27-12-4-11-24-27/h2-12H,13-14H2,1H3,(H,23,28)(H,25,26)
• InChIKey: BFJLVDIYPHZRKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2290797
• LogD (pH = 7.4): 2.2564528
• Log P: 2.2568936
• 摩尔折射率: 116.9495 cm^3
• 极化性: 43.074924 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6