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

• ChemBase编号: 834615
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(OCC1)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O3/c1-2-24-18(23)17-14(10-20-21-17)11-22-7-8-25-16(12-22)9-13-3-5-15(19)6-4-13/h3-6,10,16H,2,7-9,11-12H2,1H3,(H,20,21)
• InChIKey: KPFPYDMXEUBPOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.414432
• LogD (pH = 7.4): 2.7542367
• Log P: 2.7620647
• 摩尔折射率: 93.0187 cm^3
• 极化性: 35.168503 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: 3.12
• LOG S: -3.51
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5