(2S)-2-({[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)-4-methylpentanamide

• ChemBase编号: 408637
• 分子式: C23H26F2N4O
• 平均质量: 412.4755464
• 单一同位素质量: 412.20746791
• SMILES: n1(nc(c(c1)CN[C@H](C(=O)N)CC(C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C23H26F2N4O/c1-14(2)10-20(23(26)30)27-12-16-13-29(21-9-8-17(24)11-19(21)25)28-22(16)18-7-5-4-6-15(18)3/h4-9,11,13-14,20,27H,10,12H2,1-3H3,(H2,26,30)/t20-/m0/s1
• InChIKey: ZROQAMNQFRFAFE-FQEVSTJZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.439647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2224505
• LogD (pH = 7.4): 3.9263604
• Log P: 4.943229
• 摩尔折射率: 113.9802 cm^3
• 极化性: 45.041817 Å^3
• 极化表面积: 72.94 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: 4
• 质子供体: 2
• Log P: 4.72
• LOG S: -4.79
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7