4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-2,6-dimethylphenol

• ChemBase编号: 492987
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: n1(c(c(cn1)C(NCc1cc(c(c(c1)C)O)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C21H23F2N3O/c1-12-7-16(8-13(2)21(12)27)10-24-14(3)18-11-25-26(15(18)4)20-6-5-17(22)9-19(20)23/h5-9,11,14,24,27H,10H2,1-4H3
• InChIKey: LMOBDLAWICDMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-2,6-dimethylphenol
• IUPAC传统名: 4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]-2,6-dimethylphenol
• 别名: 4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.222446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.080914
• LogD (pH = 7.4): 3.7085881
• Log P: 4.7840405
• 摩尔折射率: 104.3449 cm^3
• 极化性: 39.254036 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 4.03
• LOG S: -5.76
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5