1-ethyl-3-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-5-methyl-1H-pyrazole

• ChemBase编号: 423626
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C18H23N3O2/c1-4-14-8-6-7-9-17(14)23-15-11-20(12-15)18(22)16-10-13(3)21(5-2)19-16/h6-10,15H,4-5,11-12H2,1-3H3
• InChIKey: NYFRSWWKVXEHAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.131596
• LogD (pH = 7.4): 3.1315997
• Log P: 3.1315997
• 摩尔折射率: 101.2551 cm^3
• 极化性: 34.01924 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.72
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5