2-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]benzonitrile

• ChemBase编号: 495641
• 分子式: C19H17FN4
• 平均质量: 320.3634832
• 单一同位素质量: 320.14372478
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1CN(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H17FN4/c1-24(12-16-5-3-2-4-15(16)10-21)13-17-11-22-23-19(17)14-6-8-18(20)9-7-14/h2-9,11H,12-13H2,1H3,(H,22,23)
• InChIKey: CCNCRPLVNQNDSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]benzonitrile
• IUPAC传统名: 2-[({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}(methyl)amino)methyl]benzonitrile
• 别名: 2-{[{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 11.594172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.030294
• LogD (pH = 7.4): 3.3725471
• Log P: 3.5093243
• 摩尔折射率: 93.8524 cm^3
• 极化性: 36.20684 Å^3
• 极化表面积: 55.71 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: 3.4
• LOG S: -3.7
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 5