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

• ChemBase编号: 673839
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(cnn1c1ccc(cc1)OC)C(=O)OCC)CN1[C@H](CO)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC[C@H]1CO)c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-26-19(24)17-11-20-22(14-6-8-16(25-2)9-7-14)18(17)12-21-10-4-5-15(21)13-23/h6-9,11,15,23H,3-5,10,12-13H2,1-2H3/t15-/m0/s1
• InChIKey: ITZRYYLXBKBTHT-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4554943
• LogD (pH = 7.4): 1.7716243
• Log P: 1.8985384
• 摩尔折射率: 99.5805 cm^3
• 极化性: 38.657375 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.04
• LOG S: -2.43
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5