5-(3-methoxyphenoxymethyl)-3-(2-phenylazetidine-1-carbonyl)-1H-pyrazole

• ChemBase编号: 694170
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-26-17-8-5-9-18(13-17)27-14-16-12-19(23-22-16)21(25)24-11-10-20(24)15-6-3-2-4-7-15/h2-9,12-13,20H,10-11,14H2,1H3,(H,22,23)
• InChIKey: SLIGAMFSGJCXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-3-(2-phenylazetidine-1-carbonyl)-1H-pyrazole
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-5-(2-phenylazetidine-1-carbonyl)-2H-pyrazole
• 别名: 5-[(3-methoxyphenoxy)methyl]-3-[(2-phenylazetidin-1-yl)carbonyl]-1H-pyrazole

理论计算性质

JChem

• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.073859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9630668
• LogD (pH = 7.4): 2.9621825
• Log P: 2.9630792
• 摩尔折射率: 102.8409 cm^3
• 极化性: 38.99373 Å^3

Provided by Chembridge

• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.91