1-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 698918
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CC(C1)C(=O)NCCn1nc(cc1C)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C15H22N4O2/c1-10-7-11(2)19(17-10)6-5-16-15(21)12-8-14(20)18(9-12)13-3-4-13/h7,12-13H,3-6,8-9H2,1-2H3,(H,16,21)
• InChIKey: NBLCPGGZJHQGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.453609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5374503
• LogD (pH = 7.4): -0.53450847
• Log P: -0.53447086
• 摩尔折射率: 89.9042 cm^3
• 极化性: 30.07114 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.39
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5