ethyl 1-(3-chlorophenyl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 855898
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c1(c(cnn1c1cc(Cl)ccc1)C(=O)OCC)CN1[C@H](CO)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC[C@H]1CO)c1cccc(c1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-2-25-18(24)16-10-20-22(14-6-3-5-13(19)9-14)17(16)11-21-8-4-7-15(21)12-23/h3,5-6,9-10,15,23H,2,4,7-8,11-12H2,1H3/t15-/m0/s1
• InChIKey: UFQAVSFBSLPJJM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-chlorophenyl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(3-chlorophenyl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(3-chlorophenyl)-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): 1.2290145
• LogD (pH = 7.4): 2.5364375
• Log P: 2.6602542
• 摩尔折射率: 97.9221 cm^3
• 极化性: 38.017853 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: 3.64
• LOG S: -3.3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5