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

• ChemBase编号: 486470
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-26-19(24)10-18-13-25-8-7-23(18)12-17-11-21-22-20(17)16-6-5-14(2)15(3)9-16/h5-6,9,11,18H,4,7-8,10,12-13H2,1-3H3,(H,21,22)
• InChIKey: FFYDZKNJFMTPLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1481118
• LogD (pH = 7.4): 3.2647164
• Log P: 3.3377097
• 摩尔折射率: 102.1811 cm^3
• 极化性: 40.437176 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: 3.53
• LOG S: -2.78
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5