1-ethyl-4-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-1H-pyrazole

• ChemBase编号: 459416
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(cn(nc1)CC)CN1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H23N3O/c1-3-14-6-5-7-16(8-14)21-17-12-19(13-17)10-15-9-18-20(4-2)11-15/h5-9,11,17H,3-4,10,12-13H2,1-2H3
• InChIKey: YBKIYFWHJQDMBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.479902
• LogD (pH = 7.4): 3.1675787
• Log P: 3.1895924
• 摩尔折射率: 96.1483 cm^3
• 极化性: 32.78107 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.48
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6