N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 528718
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: C1(=O)N(CC(C1)NC(=O)c1c(c2nc[nH]n2)cccc1)CC
• Canonical SMILES: CCN1CC(CC1=O)NC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C15H17N5O2/c1-2-20-8-10(7-13(20)21)18-15(22)12-6-4-3-5-11(12)14-16-9-17-19-14/h3-6,9-10H,2,7-8H2,1H3,(H,18,22)(H,16,17,19)
• InChIKey: ILFXNCYKPZUXQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(1-ethyl-5-oxopyrrolidin-3-yl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.829017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6072557
• LogD (pH = 7.4): 0.59191537
• Log P: 0.6074949
• 摩尔折射率: 93.1551 cm^3
• 极化性: 30.916433 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.32
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4