2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 601544
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(C2CN(C2)Cc2ccc(OCC(=O)N3CCCC3)cc2)nc(cc1C)C
• Canonical SMILES: O=C(N1CCCC1)COc1ccc(cc1)CN1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O2/c1-16-11-17(2)25(22-16)19-13-23(14-19)12-18-5-7-20(8-6-18)27-15-21(26)24-9-3-4-10-24/h5-8,11,19H,3-4,9-10,12-15H2,1-2H3
• InChIKey: ALLUPFRZBCCRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}phenoxy)-1-(pyrrolidin-1-yl)ethanone
• 别名: 3,5-dimethyl-1-{1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzyl]azetidin-3-yl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.586693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54264176
• LogD (pH = 7.4): 1.6574094
• Log P: 1.7299162
• 摩尔折射率: 116.7399 cm^3
• 极化性: 40.539474 Å^3
• 极化表面积: 50.6 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: 1.74
• LOG S: -3.37
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6