N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 753337
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1c1cnn(c1)CC(=O)Nc1cc(nn1C)C)F
• InChI: InChI=1S/C17H18FN5O2/c1-11-6-16(22(2)21-11)20-17(24)10-23-9-12(8-19-23)14-7-13(18)4-5-15(14)25-3/h4-9H,10H2,1-3H3,(H,20,24)
• InChIKey: MTNPLQZYSVJKEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2,5-dimethylpyrazol-3-yl)-2-[4-(5-fluoro-2-methoxyphenyl)pyrazol-1-yl]acetamide
• 别名: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.067151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5934546
• LogD (pH = 7.4): 1.5941584
• Log P: 1.5941683
• 摩尔折射率: 113.8873 cm^3
• 极化性: 35.091278 Å^3
• 极化表面积: 73.97 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: 1.57
• LOG S: -3.04
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5