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

• ChemBase编号: 419850
• 分子式: C14H17FN4O
• 平均质量: 276.3093832
• 单一同位素质量: 276.1386394
• SMILES: n1(ncc(c1)CN(C(C(=O)N)C)C)c1cc(F)ccc1
• Canonical SMILES: CN(C(C(=O)N)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C14H17FN4O/c1-10(14(16)20)18(2)8-11-7-17-19(9-11)13-5-3-4-12(15)6-13/h3-7,9-10H,8H2,1-2H3,(H2,16,20)
• InChIKey: HEVFLFPYEMACPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propanamide
• IUPAC传统名: 2-({[1-(3-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)propanamide
• 别名: N~2~-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~2~-methylalaninamide

理论计算性质

JChem

• Acid pKa: 15.39922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16455658
• LogD (pH = 7.4): 1.3050456
• Log P: 1.382968
• 摩尔折射率: 75.5795 cm^3
• 极化性: 29.00497 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.2
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5