3-({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)-2,2-dimethylpropan-1-ol

• ChemBase编号: 706303
• 分子式: C17H23F2N3O
• 平均质量: 323.3808264
• 单一同位素质量: 323.18091881
• SMILES: n1(c(c(cn1)C(NCC(CO)(C)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: OCC(CNC(c1cnn(c1C)c1ccc(cc1F)F)C)(C)C
• InChI: InChI=1S/C17H23F2N3O/c1-11(20-9-17(3,4)10-23)14-8-21-22(12(14)2)16-6-5-13(18)7-15(16)19/h5-8,11,20,23H,9-10H2,1-4H3
• InChIKey: ZFXWHLFDPPFYQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)-2,2-dimethylpropan-1-ol
• 别名: 3-({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088712
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20608777
• LogD (pH = 7.4): 1.2170364
• Log P: 2.8604863
• 摩尔折射率: 87.586 cm^3
• 极化性: 33.533157 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.84
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6