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

• ChemBase编号: 585449
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ncnn1C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1ncnn1C
• InChI: InChI=1S/C14H23N5O2/c1-14(2,3)19-8-10(7-12(19)20)13(21)15-6-5-11-16-9-17-18(11)4/h9-10H,5-8H2,1-4H3,(H,15,21)
• InChIKey: VEZZGABDDURZNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.383402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73069805
• LogD (pH = 7.4): -0.7305967
• Log P: -0.7305954
• 摩尔折射率: 90.4815 cm^3
• 极化性: 30.013689 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.69
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5