ethyl 1-(7-chloroquinolin-4-yl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase编号: 854635
• 分子式: C21H23ClN4O3
• 平均质量: 414.88532
• 单一同位素质量: 414.1458683
• SMILES: c1(n(ncc1C(=O)OCC)c1c2c(cc(cc2)Cl)ncc1)CN1[C@H](CO)CCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC[C@H]1CO)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C21H23ClN4O3/c1-2-29-21(28)17-11-24-26(20(17)12-25-9-3-4-15(25)13-27)19-7-8-23-18-10-14(22)5-6-16(18)19/h5-8,10-11,15,27H,2-4,9,12-13H2,1H3/t15-/m0/s1
• InChIKey: DRPDQEZVTQETJA-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(7-chloroquinolin-4-yl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(7-chloroquinolin-4-yl)-5-{[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}pyrazole-4-carboxylate
• 别名: ethyl 1-(7-chloro-4-quinolinyl)-5-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]methyl}-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• Log P: 2.817909
• 摩尔折射率: 111.8434 cm^3
• 极化性: 44.616325 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.111936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97295433
• LogD (pH = 7.4): 2.641548

Provided by Chembridge

• Log P: 4.0
• LOG S: -3.88
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1