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

• ChemBase编号: 511008
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O3/c1-3-26-18(24)10-15-13-25-9-8-23(15)12-14-11-22(2)21-19(14)16-6-4-5-7-17(16)20/h4-7,11,15H,3,8-10,12-13H2,1-2H3
• InChIKey: OEZMKYBNUFEDSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7868123
• LogD (pH = 7.4): 2.549807
• Log P: 2.577245
• 摩尔折射率: 107.5311 cm^3
• 极化性: 38.336613 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5