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

• ChemBase编号: 739310
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(cnn1c1ncccc1)C(=O)OCC)CN1CCOCC1
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCOCC1)c1ccccn1
• InChI: InChI=1S/C16H20N4O3/c1-2-23-16(21)13-11-18-20(15-5-3-4-6-17-15)14(13)12-19-7-9-22-10-8-19/h3-6,11H,2,7-10,12H2,1H3
• InChIKey: NTAHXLFPYFBPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3787094
• LogD (pH = 7.4): 1.4382179
• Log P: 1.4390318
• 摩尔折射率: 86.8449 cm^3
• 极化性: 32.827656 Å^3
• 极化表面积: 69.48 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: 7
• 质子供体: 0
• Log P: 1.81
• LOG S: -0.88
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4