3-(4-methoxyphenyl)-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 447002
• 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)c2cc(OC)ccc2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC1c1cccc(c1)OC
• InChI: InChI=1S/C21H21N3O3/c1-26-16-8-6-14(7-9-16)18-13-19(23-22-18)21(25)24-11-10-20(24)15-4-3-5-17(12-15)27-2/h3-9,12-13,20H,10-11H2,1-2H3,(H,22,23)
• InChIKey: YLJROUHNTNDDBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-(4-methoxyphenyl)-5-[2-(3-methoxyphenyl)azetidine-1-carbonyl]-1H-pyrazole
• 别名: 3-(4-methoxyphenyl)-5-{[2-(3-methoxyphenyl)azetidin-1-yl]carbonyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 9.4218645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8857596
• LogD (pH = 7.4): 2.8818219
• Log P: 2.8858316
• 摩尔折射率: 103.3645 cm^3
• 极化性: 40.34401 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 1.51
• LOG S: -3.14
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5