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

• ChemBase编号: 856880
• 分子式: C22H21FN6O
• 平均质量: 404.4401432
• 单一同位素质量: 404.17608754
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c(c1C)c1ccc(cc1)F)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1nc(c(c1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H21FN6O/c1-14-12-20(29(26-14)19-6-4-5-11-24-19)25-21(30)13-28-16(3)22(15(2)27-28)17-7-9-18(23)10-8-17/h4-12H,13H2,1-3H3,(H,25,30)
• InChIKey: LGAXKZUUBPRSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[4-(4-fluorophenyl)-3,5-dimethylpyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[4-(4-fluorophenyl)-3,5-dimethyl-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: 12.629612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.116045
• LogD (pH = 7.4): 3.1174936
• Log P: 3.1175146
• 摩尔折射率: 124.7802 cm^3
• 极化性: 43.00468 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: 3.19
• LOG S: -4.87
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5