ethyl 1-(4-fluorophenyl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 397751
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(c(cnn1c1ccc(cc1)F)C(=O)OCC)CN1[C@H](CO)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC[C@H]1CO)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c1-2-25-18(24)16-10-20-22(14-7-5-13(19)6-8-14)17(16)11-21-9-3-4-15(21)12-23/h5-8,10,15,23H,2-4,9,11-12H2,1H3/t15-/m0/s1
• InChIKey: SRCGLZAWDIBSTO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-fluorophenyl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(4-fluorophenyl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(4-fluorophenyl)-5-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.111936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80865955
• LogD (pH = 7.4): 2.0853655
• Log P: 2.1989117
• 摩尔折射率: 93.3337 cm^3
• 极化性: 35.8177 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -2.93
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5