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

• ChemBase编号: 481207
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C21H29N3O2/c1-5-16-9-7-8-10-20(16)26-18-13-23(14-18)21(25)19-12-17(11-15(3)4)22-24(19)6-2/h7-10,12,15,18H,5-6,11,13-14H2,1-4H3
• InChIKey: LLERXSIGXWPEOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0296044
• LogD (pH = 7.4): 4.029682
• Log P: 4.029683
• 摩尔折射率: 114.7229 cm^3
• 极化性: 39.536526 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7