3-[({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-N-methylpyridin-2-amine

• ChemBase编号: 501513
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(Cc1c(nccc1)NC)C
• Canonical SMILES: CNc1ncccc1CN(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H20FN5/c1-20-18-14(4-3-9-21-18)11-24(2)12-15-10-22-23-17(15)13-5-7-16(19)8-6-13/h3-10H,11-12H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: WXLNPZNAZPNSQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44106707
• LogD (pH = 7.4): 2.1267245
• Log P: 2.5027914
• 摩尔折射率: 96.4812 cm^3
• 极化性: 36.44956 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.8
• LOG S: -2.96
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6