methyl 2-(3-{3-[5-(dimethylcarbamoyl)furan-2-yl]phenyl}-1H-pyrazol-1-yl)propanoate

• ChemBase编号: 410328
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: n1(nc(cc1)c1cc(c2oc(C(=O)N(C)C)cc2)ccc1)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(n1ccc(n1)c1cccc(c1)c1ccc(o1)C(=O)N(C)C)C
• InChI: InChI=1S/C20H21N3O4/c1-13(20(25)26-4)23-11-10-16(21-23)14-6-5-7-15(12-14)17-8-9-18(27-17)19(24)22(2)3/h5-13H,1-4H3
• InChIKey: HYBNYOUCBBIOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{3-[5-(dimethylcarbamoyl)furan-2-yl]phenyl}-1H-pyrazol-1-yl)propanoate
• IUPAC传统名: methyl 2-(3-{3-[5-(dimethylcarbamoyl)furan-2-yl]phenyl}pyrazol-1-yl)propanoate
• 别名: methyl 2-[3-(3-{5-[(dimethylamino)carbonyl]-2-furyl}phenyl)-1H-pyrazol-1-yl]propanoate

理论计算性质

JChem

• Log P: 2.5522888
• 摩尔折射率: 111.3496 cm^3
• 极化性: 40.550983 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5522053
• LogD (pH = 7.4): 2.5522876

Provided by Chembridge

• Log P: 2.59
• LOG S: -4.09
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0