2-{5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 714822
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nn1CCc1ccccc1)CC(=O)N)C(N1C(=O)CCC1)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(N1CCCC1=O)C)CCc1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-13(22-10-5-8-17(22)25)18-20-16(12-15(19)24)21-23(18)11-9-14-6-3-2-4-7-14/h2-4,6-7,13H,5,8-12H2,1H3,(H2,19,24)
• InChIKey: SKCQXGOHMPSPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[5-[1-(2-oxopyrrolidin-1-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.791968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3428217
• LogD (pH = 7.4): 1.342832
• Log P: 1.3428321
• 摩尔折射率: 105.8239 cm^3
• 极化性: 35.811447 Å^3
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.03
• 极化表面积: 94.11 Å^2
• 可自由旋转的化学键: 7