3-ethyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 835508
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2CC(C2)Oc2c(CC)cccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1c[nH]nc1CC
• InChI: InChI=1S/C17H21N3O2/c1-3-12-7-5-6-8-16(12)22-13-10-20(11-13)17(21)14-9-18-19-15(14)4-2/h5-9,13H,3-4,10-11H2,1-2H3,(H,18,19)
• InChIKey: OPDOPYHMMPSYHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-ethyl-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1H-pyrazole
• 别名: 3-ethyl-4-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 11.505573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.897452
• LogD (pH = 7.4): 2.8975742
• Log P: 2.89761
• 摩尔折射率: 85.7312 cm^3
• 极化性: 32.254375 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.22
• LOG S: -3.28
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5