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

• ChemBase编号: 844008
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: C1(C(=O)N(CCn2nc(cc2C)C)C)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C15H24N4O2/c1-5-18-10-13(9-14(18)20)15(21)17(4)6-7-19-12(3)8-11(2)16-19/h8,13H,5-7,9-10H2,1-4H3
• InChIKey: BWKGGJCOIVXVMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42253023
• LogD (pH = 7.4): -0.41958898
• Log P: -0.41955137
• 摩尔折射率: 92.3383 cm^3
• 极化性: 30.789406 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.19
• LOG S: -2.81
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5