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

• ChemBase编号: 628616
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: n1(c(c(cn1)C(NCC(CO)(C)C)C)C)c1cc(F)ccc1
• Canonical SMILES: OCC(CNC(c1cnn(c1C)c1cccc(c1)F)C)(C)C
• InChI: InChI=1S/C17H24FN3O/c1-12(19-10-17(3,4)11-22)16-9-20-21(13(16)2)15-7-5-6-14(18)8-15/h5-9,12,19,22H,10-11H2,1-4H3
• InChIKey: PQVNSWDPQXHYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)-2,2-dimethylpropan-1-ol
• 别名: 3-({1-[1-(3-fluorophenyl)-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): -0.3493731
• LogD (pH = 7.4): 1.0726621
• Log P: 2.7177844
• 摩尔折射率: 87.3696 cm^3
• 极化性: 33.85006 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: 2.97
• LOG S: -3.56
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6