1-ethyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide

• ChemBase编号: 438129
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n12c(nnc1CCCNC(=O)C1CN(C(=O)C1)CC)cccc2
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCCCc1nnc2n1cccc2
• InChI: InChI=1S/C16H21N5O2/c1-2-20-11-12(10-15(20)22)16(23)17-8-5-7-14-19-18-13-6-3-4-9-21(13)14/h3-4,6,9,12H,2,5,7-8,10-11H2,1H3,(H,17,23)
• InChIKey: QZWJFXLBVMWLAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-oxo-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrrolidine-3-carboxamide
• 别名: 1-ethyl-5-oxo-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.418655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.054795
• LogD (pH = 7.4): -1.0545772
• Log P: -1.0545744
• 摩尔折射率: 88.1966 cm^3
• 极化性: 32.54291 Å^3
• 极化表面积: 79.6 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: -0.05
• LOG S: -2.77
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6