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

• ChemBase编号: 784026
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(nc(c1)C)C)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C14H20N4O2/c1-9-5-12(17(2)16-9)7-15-14(20)10-6-13(19)18(8-10)11-3-4-11/h5,10-11H,3-4,6-8H2,1-2H3,(H,15,20)
• InChIKey: FCCWUFOQWOORON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.190684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89212674
• LogD (pH = 7.4): -0.8912895
• Log P: -0.8912788
• 摩尔折射率: 85.1556 cm^3
• 极化性: 28.23448 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4