1-(4-methoxy-2-{[3-(2-methylphenoxy)azetidin-1-yl]methyl}phenyl)-1H-pyrazole

• ChemBase编号: 649963
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(Oc2c(C)cccc2)C1
• Canonical SMILES: COc1ccc(c(c1)CN1CC(C1)Oc1ccccc1C)n1cccn1
• InChI: InChI=1S/C21H23N3O2/c1-16-6-3-4-7-21(16)26-19-14-23(15-19)13-17-12-18(25-2)8-9-20(17)24-11-5-10-22-24/h3-12,19H,13-15H2,1-2H3
• InChIKey: UMBFTVWVWPWCNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6967294
• LogD (pH = 7.4): 3.815146
• Log P: 3.8885028
• 摩尔折射率: 102.7202 cm^3
• 极化性: 40.134438 Å^3
• 极化表面积: 39.52 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: 3.38
• LOG S: -3.63
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6