4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-3-methyl-1-propyl-1H-pyrazole

• ChemBase编号: 586217
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(C(=O)N2CC(C2)Oc2c(OC)cccc2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CC(C1)Oc1ccccc1OC)C
• InChI: InChI=1S/C18H23N3O3/c1-4-9-21-12-15(13(2)19-21)18(22)20-10-14(11-20)24-17-8-6-5-7-16(17)23-3/h5-8,12,14H,4,9-11H2,1-3H3
• InChIKey: SSRJSNLVFYNOMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0842855
• LogD (pH = 7.4): 2.0844176
• Log P: 2.0844193
• 摩尔折射率: 102.4139 cm^3
• 极化性: 34.782585 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: 2.69
• LOG S: -3.9
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6