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

• ChemBase编号: 505637
• 分子式: C18H16ClN7O
• 平均质量: 381.81894
• 单一同位素质量: 381.11048585
• SMILES: c1(c2nn(CC(=O)Nc3n(ncc3)C)cc2)cn(nc1)c1cc(Cl)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H16ClN7O/c1-24-17(5-7-20-24)22-18(27)12-25-8-6-16(23-25)13-10-21-26(11-13)15-4-2-3-14(19)9-15/h2-11H,12H2,1H3,(H,22,27)
• InChIKey: YJJCZSJTJMOLDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5533538
• LogD (pH = 7.4): 2.5534785
• Log P: 2.553481
• 摩尔折射率: 125.4107 cm^3
• 极化性: 40.081577 Å^3
• 极化表面积: 82.56 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: 2.89
• LOG S: -4.45
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5