1-tert-butyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 752786
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCn1nc(nc1C)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C16H27N5O2/c1-11-18-12(2)21(19-11)8-6-7-17-15(23)13-9-14(22)20(10-13)16(3,4)5/h13H,6-10H2,1-5H3,(H,17,23)
• InChIKey: HPYGOIBNVNHVGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.532817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27221948
• LogD (pH = 7.4): -0.2712809
• Log P: -0.27126893
• 摩尔折射率: 99.862 cm^3
• 极化性: 33.603573 Å^3
• 极化表面积: 80.12 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: -0.65
• LOG S: -2.3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6