4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 848736
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: n1(C2CN(C(=O)C3CN(C(=O)C3)CCOC)C2)nc(cc1C)C
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H24N4O3/c1-11-6-12(2)20(17-11)14-9-19(10-14)16(22)13-7-15(21)18(8-13)4-5-23-3/h6,13-14H,4-5,7-10H2,1-3H3
• InChIKey: WEMCNACFMTZOET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.937788
• LogD (pH = 7.4): -0.9351267
• Log P: -0.9350927
• 摩尔折射率: 96.3344 cm^3
• 极化性: 32.629704 Å^3
• 极化表面积: 67.67 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: 1.37
• LOG S: -2.71
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5