1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidin-2-one

• ChemBase编号: 378142
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CN2C(=O)NCC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CN1CCNC1=O
• InChI: InChI=1S/C14H21N5O2/c1-10-7-11(2)19(16-10)12-3-5-17(8-12)13(20)9-18-6-4-15-14(18)21/h7,12H,3-6,8-9H2,1-2H3,(H,15,21)
• InChIKey: GWBFBQIOUYOQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidin-2-one
• 别名: 1-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.455899
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2399921
• LogD (pH = 7.4): -1.2372588
• Log P: -1.2372235
• 摩尔折射率: 88.8641 cm^3
• 极化性: 29.393438 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.64
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3