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

• ChemBase编号: 779703
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)CN1C(=O)CNC1=O)C
• InChI: InChI=1S/C14H19N5O3/c1-9-5-10(2)19(16-9)11-3-4-17(7-11)13(21)8-18-12(20)6-15-14(18)22/h5,11H,3-4,6-8H2,1-2H3,(H,15,22)
• InChIKey: MLLDECTVUPFJRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.700573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6022062
• LogD (pH = 7.4): -1.5994937
• Log P: -1.5994372
• 摩尔折射率: 88.9432 cm^3
• 极化性: 29.524837 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.17
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3