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

• ChemBase编号: 846590
• 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)Cn1ncc(c1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H20N6O/c1-15-6-8-17(9-7-15)18-12-23-26(13-18)14-21(28)24-20-11-16(2)25-27(20)19-5-3-4-10-22-19/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: KXXYFXNOEIZLSD-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-(4-methylphenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[4-(4-methylphenyl)pyrazol-1-yl]acetamide
• 别名: 2-[4-(4-methylphenyl)-1H-pyrazol-1-yl]-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1570423
• LogD (pH = 7.4): 3.157297
• Log P: 3.1573026
• 摩尔折射率: 119.8638 cm^3
• 极化性: 41.59901 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: 3.56
• LOG S: -4.96
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5