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

• ChemBase编号: 515886
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: n1(nc(c(c1)CNCCNC(=O)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CC(=O)NCCNCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C21H22F2N4O/c1-14-5-3-4-6-18(14)21-16(12-24-9-10-25-15(2)28)13-27(26-21)20-8-7-17(22)11-19(20)23/h3-8,11,13,24H,9-10,12H2,1-2H3,(H,25,28)
• InChIKey: SJVKZBUVWIJXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.327065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51129085
• LogD (pH = 7.4): 2.079206
• Log P: 3.4711769
• 摩尔折射率: 105.2995 cm^3
• 极化性: 41.359364 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.48
• LOG S: -4.47
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 7