5-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 319462
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: n1(C2CN(C2)C(=O)CCC2C(=O)NC(=O)N2)nc(cc1C)C
• Canonical SMILES: O=C(N1CC(C1)n1nc(cc1C)C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C14H19N5O3/c1-8-5-9(2)19(17-8)10-6-18(7-10)12(20)4-3-11-13(21)16-14(22)15-11/h5,10-11H,3-4,6-7H2,1-2H3,(H2,15,16,21,22)
• InChIKey: HDGFIZYBSUTDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.633803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1481696
• LogD (pH = 7.4): -1.1479757
• Log P: -1.1454428
• 摩尔折射率: 88.3808 cm^3
• 极化性: 29.524784 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.84
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 4