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

• ChemBase编号: 819312
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H25N3O2/c1-4-21(16-10-23-11-17(16)22)9-14-8-19-20-18(14)15-7-12(2)5-6-13(15)3/h5-8,16-17,22H,4,9-11H2,1-3H3,(H,19,20)/t16-,17-/m0/s1
• InChIKey: VJNWXMSBJREVLO-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6717
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13510229
• LogD (pH = 7.4): 1.9072603
• Log P: 2.8464847
• 摩尔折射率: 92.5905 cm^3
• 极化性: 36.620815 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 2.64
• LOG S: -2.75
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5