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

• ChemBase编号: 633443
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1cc(C)ccc1C
• InChI: InChI=1S/C22H22N6O/c1-15-7-8-16(2)19(10-15)18-12-24-27(13-18)14-22(29)25-21-11-17(3)26-28(21)20-6-4-5-9-23-20/h4-13H,14H2,1-3H3,(H,25,29)
• InChIKey: MARYUCOJZDKZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dimethylphenyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(2,5-dimethylphenyl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(2,5-dimethylphenyl)-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): 3.670464
• LogD (pH = 7.4): 3.6707182
• Log P: 3.670724
• 摩尔折射率: 124.905 cm^3
• 极化性: 43.36484 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: 3.76
• LOG S: -5.23
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5