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

• ChemBase编号: 330708
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: n1(nc(cc1C)C)c1c(CN([C@@H]2[C@@H](O)COC2)CC)cc(cc1)F
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1cc(F)ccc1n1nc(cc1C)C
• InChI: InChI=1S/C18H24FN3O2/c1-4-21(17-10-24-11-18(17)23)9-14-8-15(19)5-6-16(14)22-13(3)7-12(2)20-22/h5-8,17-18,23H,4,9-11H2,1-3H3/t17-,18-/m0/s1
• InChIKey: KPOLNQHNTZRIAS-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorophenyl]methyl}(ethyl)amino)oxolan-3-ol
• IUPAC传统名: (3R,4S)-4-({[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl}(ethyl)amino)oxolan-3-ol
• 别名: (3R*,4S*)-4-[[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-fluorobenzyl](ethyl)amino]tetrahydrofuran-3-ol

理论计算性质

JChem

• Acid pKa: 13.743896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49161577
• LogD (pH = 7.4): 1.2796713
• Log P: 2.041834
• 摩尔折射率: 92.3758 cm^3
• 极化性: 35.58397 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -2.83
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5