N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(4-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 653058
• 分子式: C20H17N9O
• 平均质量: 399.40868
• 单一同位素质量: 399.15560621
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c2c3n(nc2)cccn3)c1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C20H17N9O/c1-14-9-18(29(26-14)17-5-2-3-6-21-17)25-19(30)13-27-12-15(10-23-27)16-11-24-28-8-4-7-22-20(16)28/h2-12H,13H2,1H3,(H,25,30)
• InChIKey: ITJQBFLPVQNOKQ-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-{pyrazolo[1,5-a]pyrimidin-3-yl}-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-(4-{pyrazolo[1,5-a]pyrimidin-3-yl}pyrazol-1-yl)acetamide
• 别名: N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)-2-(4-pyrazolo[1,5-a]pyrimidin-3-yl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.629836
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3233457
• LogD (pH = 7.4): 1.3236023
• Log P: 1.323608
• 摩尔折射率: 132.5382 cm^3
• 极化性: 41.907925 Å^3
• 极化表面积: 107.82 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: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.73
• 极化表面积: 107.82 Å^2
• 可自由旋转的化学键: 5