5-chloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazole

• ChemBase编号: 697858
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H20ClN3O2/c1-11-13(16(17)19(2)18-11)10-20-8-12(9-20)22-15-7-5-4-6-14(15)21-3/h4-7,12H,8-10H2,1-3H3
• InChIKey: CIYYDFYOQKTTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazole
• IUPAC传统名: 5-chloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-dimethylpyrazole
• 别名: 5-chloro-4-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}-1,3-dimethyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9100984
• LogD (pH = 7.4): 2.163147
• Log P: 2.1675487
• 摩尔折射率: 97.6181 cm^3
• 极化性: 33.529568 Å^3
• 极化表面积: 39.52 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: 2.98
• LOG S: -3.09
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5