ethyl 2-(4-{[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate

• ChemBase编号: 610265
• 分子式: C21H29N3O6
• 平均质量: 419.47146
• 单一同位素质量: 419.20563566
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1c[nH]nc1c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H29N3O6/c1-5-30-19(25)10-16-13-29-7-6-24(16)12-15-11-22-23-20(15)14-8-17(26-2)21(28-4)18(9-14)27-3/h8-9,11,16H,5-7,10,12-13H2,1-4H3,(H,22,23)
• InChIKey: VQVZEBAXPRSZOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.85
• LOG S: -1.68
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 1

JChem

• 摩尔折射率: 111.4883 cm^3
• 极化性: 44.48154 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.443664
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.89431834
• LogD (pH = 7.4): 1.7971776
• Log P: 1.8378532