1-ethyl-5-[3-(2-ethylphenoxy)azetidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 583504
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCC(N1CC(C1)Oc1c(CC)cccc1)C2)CC)C(=O)O
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C1CCc2c(C1)c(nn2CC)C(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-3-14-7-5-6-8-19(14)27-16-12-23(13-16)15-9-10-18-17(11-15)20(21(25)26)22-24(18)4-2/h5-8,15-16H,3-4,9-13H2,1-2H3,(H,25,26)
• InChIKey: MWWLNYYTGYWXIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[3-(2-ethylphenoxy)azetidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[3-(2-ethylphenoxy)azetidin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-[3-(2-ethylphenoxy)azetidin-1-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9361913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1190753
• LogD (pH = 7.4): 0.7175837
• Log P: 1.124971
• 摩尔折射率: 115.3998 cm^3
• 极化性: 39.764355 Å^3
• 极化表面积: 67.59 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.57
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6