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

• ChemBase编号: 461768
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(nn(c(c1)c1ccccc1)C)C(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1nn(c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H21N3O3/c1-23-20(15-7-4-3-5-8-15)12-19(22-23)21(25)24-13-18(14-24)27-17-10-6-9-16(11-17)26-2/h3-12,18H,13-14H2,1-2H3
• InChIKey: URDBUSCSZLZAEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0267944
• LogD (pH = 7.4): 3.0267956
• Log P: 3.0267956
• 摩尔折射率: 113.1915 cm^3
• 极化性: 40.265453 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.85
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5