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

• ChemBase编号: 433986
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H29N3O4/c1-3-31-24(29)15-21-18-30-14-13-28(21)17-20-16-27(2)26-25(20)19-9-11-23(12-10-19)32-22-7-5-4-6-8-22/h4-12,16,21H,3,13-15,17-18H2,1-2H3
• InChIKey: LJSLJWXOUIVRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{[1-methyl-3-(4-phenoxyphenyl)-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): 2.826472
• LogD (pH = 7.4): 3.8743136
• Log P: 3.9348302
• 摩尔折射率: 133.5555 cm^3
• 极化性: 48.99917 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.7
• LOG S: -3.56
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 7