ethyl 2-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}acetate

• ChemBase编号: 582036
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1n(CC(=O)OCC)ccc1c1cc(c2nc(ncc2C)C)ccc1
• Canonical SMILES: CCOC(=O)Cn1ccc(n1)c1cccc(c1)c1nc(C)ncc1C
• InChI: InChI=1S/C19H20N4O2/c1-4-25-18(24)12-23-9-8-17(22-23)15-6-5-7-16(10-15)19-13(2)11-20-14(3)21-19/h5-11H,4,12H2,1-3H3
• InChIKey: XBULTOURRIGAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]-1H-pyrazol-1-yl}acetate
• IUPAC传统名: ethyl 2-{3-[3-(2,5-dimethylpyrimidin-4-yl)phenyl]pyrazol-1-yl}acetate
• 别名: ethyl {3-[3-(2,5-dimethyl-4-pyrimidinyl)phenyl]-1H-pyrazol-1-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4440432
• LogD (pH = 7.4): 3.4452238
• Log P: 3.4452388
• 摩尔折射率: 106.422 cm^3
• 极化性: 38.928707 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.38
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 6