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

• ChemBase编号: 600925
• 分子式: C20H20ClF2N3O2
• 平均质量: 407.8415064
• 单一同位素质量: 407.12121102
• SMILES: n1(c(c(cn1)C(NCc1c(cc(c(c1)OC)O)Cl)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)c(cc1O)Cl
• InChI: InChI=1S/C20H20ClF2N3O2/c1-11(24-9-13-6-20(28-3)19(27)8-16(13)21)15-10-25-26(12(15)2)18-5-4-14(22)7-17(18)23/h4-8,10-11,24,27H,9H2,1-3H3
• InChIKey: QHZBGEUQJRQPGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.186869
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1438203
• LogD (pH = 7.4): 3.8441024
• Log P: 4.150829
• 摩尔折射率: 105.5305 cm^3
• 极化性: 40.17537 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.11
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5