ethyl 1-(pyridin-2-yl)-5-(thiomorpholin-4-ylmethyl)-1H-pyrazole-4-carboxylate

• ChemBase编号: 710122
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(c(cnn1c1ncccc1)C(=O)OCC)CN1CCSCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCSCC1)c1ccccn1
• InChI: InChI=1S/C16H20N4O2S/c1-2-22-16(21)13-11-18-20(15-5-3-4-6-17-15)14(13)12-19-7-9-23-10-8-19/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: ACCXALGBKAETMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(pyridin-2-yl)-5-(thiomorpholin-4-ylmethyl)-1H-pyrazole-4-carboxylate
• IUPAC传统名: ethyl 1-(pyridin-2-yl)-5-(thiomorpholin-4-ylmethyl)pyrazole-4-carboxylate
• 别名: ethyl 1-(2-pyridinyl)-5-(4-thiomorpholinylmethyl)-1H-pyrazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4482602
• LogD (pH = 7.4): 2.0040615
• Log P: 2.018691
• 摩尔折射率: 93.1305 cm^3
• 极化性: 35.181133 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.42
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4