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

• ChemBase编号: 670725
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: n1(c(c(cn1)C(NCc1ccc(cc1)OCCO)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: OCCOc1ccc(cc1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C21H23F2N3O2/c1-14(24-12-16-3-6-18(7-4-16)28-10-9-27)19-13-25-26(15(19)2)21-8-5-17(22)11-20(21)23/h3-8,11,13-14,24,27H,9-10,12H2,1-2H3
• InChIKey: BMAGLSGZUXHMBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5547943
• LogD (pH = 7.4): 2.2102635
• Log P: 3.3956532
• 摩尔折射率: 105.0371 cm^3
• 极化性: 40.113647 Å^3
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.88
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 8