ethyl 4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1H-pyrazole-3-carboxylate

• ChemBase编号: 361361
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCOC(C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O4/c1-3-25-19(23)18-15(11-20-21-18)12-22-8-9-26-17(13-22)10-14-4-6-16(24-2)7-5-14/h4-7,11,17H,3,8-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: MTUPPUXTABVAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-({2-[(4-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[2-(4-methoxybenzyl)-4-morpholinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0753891
• LogD (pH = 7.4): 2.4527478
• Log P: 2.4616914
• 摩尔折射率: 99.2655 cm^3
• 极化性: 37.998672 Å^3
• 极化表面积: 76.68 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: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.91
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 5