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

• ChemBase编号: 511299
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1([nH]nc(c1)C)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C15H19N3O2/c1-11-7-12(17-16-11)8-18-9-13(10-18)20-15-6-4-3-5-14(15)19-2/h3-7,13H,8-10H2,1-2H3,(H,16,17)
• InChIKey: LSQDJKHNBJCXJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3809128
• LogD (pH = 7.4): 1.6402725
• Log P: 1.6448183
• 摩尔折射率: 77.4737 cm^3
• 极化性: 29.84826 Å^3
• 极化表面积: 50.38 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: 2.09
• LOG S: -1.97
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5