1-tert-butyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 595519
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C(=O)CC(C(=O)N(CCCc2cn(nc2)C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2,3)21-12-14(9-15(21)22)16(23)19(4)8-6-7-13-10-18-20(5)11-13/h10-11,14H,6-9,12H2,1-5H3
• InChIKey: UBUNQIWGGCAZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): 0.6025468
• LogD (pH = 7.4): 0.6026496
• Log P: 0.60265094
• 摩尔折射率: 101.5337 cm^3
• 极化性: 34.537045 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.09
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6