2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 606593
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(C2CN(C2)Cc2c(OCC(=O)O)cccc2)nc(cc1C)C
• Canonical SMILES: OC(=O)COc1ccccc1CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H21N3O3/c1-12-7-13(2)20(18-12)15-9-19(10-15)8-14-5-3-4-6-16(14)23-11-17(21)22/h3-7,15H,8-11H2,1-2H3,(H,21,22)
• InChIKey: MINYKEBQFMKWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4836133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9314554
• LogD (pH = 7.4): -1.5655848
• Log P: -0.9152446
• 摩尔折射率: 97.5833 cm^3
• 极化性: 33.219006 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: 1.57
• LOG S: -4.91
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6