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

• ChemBase编号: 427004
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(c(cn(n1)C)CN[C@H](C(=O)N)CC(C)C)c1c(F)cccc1
• Canonical SMILES: CC(C[C@@H](C(=O)N)NCc1cn(nc1c1ccccc1F)C)C
• InChI: InChI=1S/C17H23FN4O/c1-11(2)8-15(17(19)23)20-9-12-10-22(3)21-16(12)13-6-4-5-7-14(13)18/h4-7,10-11,15,20H,8-9H2,1-3H3,(H2,19,23)/t15-/m0/s1
• InChIKey: TYTSQCYUUCDHOA-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.501834
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10901137
• LogD (pH = 7.4): 1.589638
• Log P: 2.6291475
• 摩尔折射率: 99.2643 cm^3
• 极化性: 35.121613 Å^3
• 极化表面积: 72.94 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: 2.22
• LOG S: -2.67
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6