N-(1,4-dimethyl-1H-pyrazol-5-yl)-2-{3-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 426158
• 分子式: C19H18FN7O
• 平均质量: 379.3909232
• 单一同位素质量: 379.15568645
• SMILES: c1(c(cnn1C)C)NC(=O)Cn1nc(c2cn(nc2)c2ccc(cc2)F)cc1
• Canonical SMILES: O=C(Nc1c(C)cnn1C)Cn1ccc(n1)c1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN7O/c1-13-9-21-25(2)19(13)23-18(28)12-26-8-7-17(24-26)14-10-22-27(11-14)16-5-3-15(20)4-6-16/h3-11H,12H2,1-2H3,(H,23,28)
• InChIKey: ALVBHAXIXHPQHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.605446
• LogD (pH = 7.4): 2.605558
• Log P: 2.6055596
• 摩尔折射率: 125.8635 cm^3
• 极化性: 39.63647 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: 1.94
• LOG S: -3.62
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5