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

• ChemBase编号: 607209
• 分子式: C20H21F2N3O2
• 平均质量: 373.3964464
• 单一同位素质量: 373.16018337
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)O)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2ccc(cc2F)F)C)ccc1O
• InChI: InChI=1S/C20H21F2N3O2/c1-12(23-10-14-4-7-19(26)20(8-14)27-3)16-11-24-25(13(16)2)18-6-5-15(21)9-17(18)22/h4-9,11-12,23,26H,10H2,1-3H3
• InChIKey: MJRFDIYPJSHKLL-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-methoxyphenol
• IUPAC传统名: 4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]-2-methoxyphenol
• 别名: 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: 9.9448
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0198928
• LogD (pH = 7.4): 2.7090418
• Log P: 3.6289217
• 摩尔折射率: 100.7257 cm^3
• 极化性: 38.264496 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: 2.98
• LOG S: -4.88
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5