5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole

• ChemBase编号: 608079
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C19H25N3O3/c1-13(2)9-14-10-16(21(3)20-14)19(23)22-11-15(12-22)25-18-8-6-5-7-17(18)24-4/h5-8,10,13,15H,9,11-12H2,1-4H3
• InChIKey: LJVOXCCVDXQIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5571296
• LogD (pH = 7.4): 2.5572126
• Log P: 2.5572138
• 摩尔折射率: 106.7953 cm^3
• 极化性: 36.62093 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.69
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6