N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 863246
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n12c(C(=O)NCCc3n(cnn3)CC)cccc1ccn2
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C14H16N6O/c1-2-19-10-16-18-13(19)7-8-15-14(21)12-5-3-4-11-6-9-17-20(11)12/h3-6,9-10H,2,7-8H2,1H3,(H,15,21)
• InChIKey: NEEKDFQSICJNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.684738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03349824
• LogD (pH = 7.4): 0.03371237
• Log P: 0.033715118
• 摩尔折射率: 91.2858 cm^3
• 极化性: 29.616085 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.87
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5