3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]propanamide

• ChemBase编号: 437890
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1(nc(cc1C)C)CCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCn1nc(cc1C)C
• InChI: InChI=1S/C17H28N4O2/c1-12-8-13(2)21(19-12)7-6-15(22)18-14-9-16(23)20(10-14)11-17(3,4)5/h8,14H,6-7,9-11H2,1-5H3,(H,18,22)
• InChIKey: MPNBSEZIZLWMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]propanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.593101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7266878
• LogD (pH = 7.4): 0.7296803
• Log P: 0.72971857
• 摩尔折射率: 100.4486 cm^3
• 极化性: 34.46136 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.0
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6