1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 335147
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(n2c(nc1C)cccc2)CN1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Cc1nc2n(c1CN1CCN(CC1)C(=O)c1n[nH]cn1)cccc2
• InChI: InChI=1S/C16H19N7O/c1-12-13(23-5-3-2-4-14(23)19-12)10-21-6-8-22(9-7-21)16(24)15-17-11-18-20-15/h2-5,11H,6-10H2,1H3,(H,17,18,20)
• InChIKey: VJIQRBJEJJABTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 2-methyl-3-{[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• Acid pKa: 8.233492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92647934
• LogD (pH = 7.4): 0.04736938
• Log P: 0.15276492
• 摩尔折射率: 92.4623 cm^3
• 极化性: 33.452164 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.41
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3