1-(3-aminopropyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 734153
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nnn(c1)CCCN
• Canonical SMILES: NCCCn1nnc(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H19N7O/c14-5-3-6-19-9-10(17-18-19)13(21)16-12-8-15-11-4-1-2-7-20(11)12/h8-9H,1-7,14H2,(H,16,21)
• InChIKey: DZTHOAQWGAYFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-aminopropyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(3-aminopropyl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-aminopropyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.558353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9269285
• LogD (pH = 7.4): -2.9405503
• Log P: -0.43423042
• 摩尔折射率: 90.3369 cm^3
• 极化性: 29.201275 Å^3
• 极化表面积: 103.65 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: 2
• Log P: -1.15
• LOG S: -1.64
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5