N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(4-methyl-2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 386211
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1c(nc(c1)C)c1ccccc1
• Canonical SMILES: Cc1cn(c(n1)c1ccccc1)CC(=O)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C21H20N6O/c1-15-12-19(27(25-15)18-10-6-7-11-22-18)24-20(28)14-26-13-16(2)23-21(26)17-8-4-3-5-9-17/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: BQICDYWDONWFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(4-methyl-2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-(4-methyl-2-phenylimidazol-1-yl)acetamide
• 别名: 2-(4-methyl-2-phenyl-1H-imidazol-1-yl)-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.66102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2823727
• LogD (pH = 7.4): 2.8154585
• Log P: 2.8301423
• 摩尔折射率: 118.3276 cm^3
• 极化性: 40.9182 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 3.08
• LOG S: -4.47
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5