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

• ChemBase编号: 683107
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(cc(nn1C)c1cnccc1)NC(=O)Cn1ncc(c1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1cccnc1)Cn1ncc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H20N6O/c1-15-5-7-16(8-6-15)18-12-23-27(13-18)14-21(28)24-20-10-19(25-26(20)2)17-4-3-9-22-11-17/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: DVUZCFQWYJKGMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.990349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7882848
• LogD (pH = 7.4): 2.8063545
• Log P: 2.8065922
• 摩尔折射率: 130.2647 cm^3
• 极化性: 42.979454 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: 2.92
• LOG S: -4.41
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5