5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-(5-methylfuran-2-yl)-1H-pyrazole

• ChemBase编号: 790352
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H21N3O3/c1-3-14-6-4-5-7-18(14)26-15-11-23(12-15)20(24)17-10-16(21-22-17)19-9-8-13(2)25-19/h4-10,15H,3,11-12H2,1-2H3,(H,21,22)
• InChIKey: NZPVNZMZMZWCJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-(5-methylfuran-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-(5-methylfuran-2-yl)-2H-pyrazole
• 别名: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-3-(5-methyl-2-furyl)-1H-pyrazole

理论计算性质

JChem

• 极化性: 38.240055 Å^3
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.662088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2782958
• LogD (pH = 7.4): 3.2560441
• Log P: 3.2785888
• 摩尔折射率: 98.6951 cm^3

Provided by Chembridge

• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.72