N-[2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

• ChemBase编号: 409025
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: n1(nc(c(c1)CNCCNC(=O)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCCNC(=O)C)c1ccccc1C
• InChI: InChI=1S/C22H25FN4O2/c1-15-6-4-5-7-20(15)27-14-18(13-24-10-11-25-16(2)28)22(26-27)17-8-9-21(29-3)19(23)12-17/h4-9,12,14,24H,10-11,13H2,1-3H3,(H,25,28)
• InChIKey: SELXRRQDDKMOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}amino)ethyl]acetamide
• 别名: N-[2-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.148849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21011777
• LogD (pH = 7.4): 1.7772461
• Log P: 3.1708038
• 摩尔折射率: 111.5463 cm^3
• 极化性: 44.224197 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -3.94
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7