2-{3-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 368386
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: n1(ncc(c2nn(CC(=O)Nc3n(ncc3)C)cc2)c1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1ccn(n1)CC(=O)Nc1ccnn1C
• InChI: InChI=1S/C19H19N7O2/c1-24-18(7-9-20-24)22-19(27)13-25-10-8-15(23-25)14-11-21-26(12-14)16-5-3-4-6-17(16)28-2/h3-12H,13H2,1-2H3,(H,22,27)
• InChIKey: ATPCKDAQMKTISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-{3-[1-(2-methoxyphenyl)pyrazol-4-yl]pyrazol-1-yl}-N-(2-methylpyrazol-3-yl)acetamide
• 别名: 2-[1'-(2-methoxyphenyl)-1H,1'H-3,4'-bipyrazol-1-yl]-N-(1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.7917626
• Log P: 1.7917651
• 摩尔折射率: 127.0691 cm^3
• 极化性: 40.735462 Å^3
• 极化表面积: 91.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.07724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7916385

Provided by Chembridge

• Log P: 2.17
• LOG S: -3.81
• 极化表面积: 91.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1