ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 370119
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(OCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-2-23-18(22)17-15(11-19-20-17)12-21-8-9-24-16(13-21)10-14-6-4-3-5-7-14/h3-7,11,16H,2,8-10,12-13H2,1H3,(H,19,20)
• InChIKey: SHQWPKUZILTGMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-[(2-benzylmorpholin-4-yl)methyl]-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-[(2-benzyl-4-morpholinyl)methyl]-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1951406
• LogD (pH = 7.4): 2.609227
• Log P: 2.6193628
• 摩尔折射率: 92.8023 cm^3
• 极化性: 35.469456 Å^3
• 极化表面积: 67.45 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.14
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5