N-ethyl-N-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 845970
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnnn1c1ccccc1)C(=O)C
• InChI: InChI=1S/C17H21N5O2/c1-3-21(13(2)23)15-9-10-20(12-15)17(24)16-11-18-19-22(16)14-7-5-4-6-8-14/h4-8,11,15H,3,9-10,12H2,1-2H3
• InChIKey: AQFDEEIKUKAITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-ethyl-N-[1-(3-phenyl-1,2,3-triazole-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-ethyl-N-{1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.03
• LOG S: -2.47
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 91.1315 cm^3
• 极化性: 34.590965 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44673038
• LogD (pH = 7.4): 0.4467307
• Log P: 0.4467307