1-(4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-3-methylphenyl)-1H-pyrazole

• ChemBase编号: 550801
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(nccc1)c1cc(c(CN2CC(Oc3c(OC)cccc3)C2)cc1)C
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C21H23N3O2/c1-16-12-18(24-11-5-10-22-24)9-8-17(16)13-23-14-19(15-23)26-21-7-4-3-6-20(21)25-2/h3-12,19H,13-15H2,1-2H3
• InChIKey: DCZOBGTZPMEKAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.55
• 极化表面积: 39.52 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5381489
• LogD (pH = 7.4): 3.7842696
• Log P: 3.8885028
• 摩尔折射率: 102.7202 cm^3
• 极化性: 40.136284 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6