N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 693006
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1(c2nc(C(=O)NCCC(=O)N3CCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCCC(=O)N1CCCC1
• InChI: InChI=1S/C15H18N6O2/c22-14(20-8-1-2-9-20)6-7-16-15(23)12-4-3-5-13(19-12)21-10-17-18-11-21/h3-5,10-11H,1-2,6-9H2,(H,16,23)
• InChIKey: WDVBMRDXYIFBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[3-oxo-3-(pyrrolidin-1-yl)propyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.980443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6259885
• LogD (pH = 7.4): -0.6258878
• Log P: -0.62588656
• 摩尔折射率: 95.9229 cm^3
• 极化性: 31.246748 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.08
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5