4-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyrimidine-5-carboxylic acid

• ChemBase编号: 479203
• 分子式: C16H14FN5O2
• 平均质量: 327.3130632
• 单一同位素质量: 327.11315293
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(c1c(C(=O)O)cncn1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(c1ncncc1C(=O)O)C
• InChI: InChI=1S/C16H14FN5O2/c1-22(15-13(16(23)24)7-18-9-19-15)8-11-6-20-21-14(11)10-2-4-12(17)5-3-10/h2-7,9H,8H2,1H3,(H,20,21)(H,23,24)
• InChIKey: LZCXYCKYKQGVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)pyrimidine-5-carboxylic acid
• 别名: 4-[{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.577808
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2057176
• LogD (pH = 7.4): -0.31323847
• Log P: 1.5188693
• 摩尔折射率: 88.0012 cm^3
• 极化性: 32.721756 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.68
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5