ethyl 2-{4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}acetate

• ChemBase编号: 848682
• 分子式: C19H22FN3O5
• 平均质量: 391.3934832
• 单一同位素质量: 391.15434904
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O5/c1-2-27-18(24)10-15-12-26-7-6-23(15)19(25)17-9-14(21-22-17)11-28-16-5-3-4-13(20)8-16/h3-5,8-9,15H,2,6-7,10-12H2,1H3,(H,21,22)
• InChIKey: BWKNCEJLZBRWAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}acetate
• IUPAC传统名: ethyl 2-{4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}acetate
• 别名: ethyl [4-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-morpholinyl]acetate

理论计算性质

JChem

• Acid pKa: 10.074352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6497296
• LogD (pH = 7.4): 1.6488463
• Log P: 1.6497421
• 摩尔折射率: 98.4613 cm^3
• 极化性: 37.366283 Å^3
• 极化表面积: 93.75 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: 2.47
• LOG S: -3.99
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 6