{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 482556
• 分子式: C21H27ClN6O
• 平均质量: 414.93168
• 单一同位素质量: 414.19348719
• SMILES: c1(nc2n(c1CNCc1cn(nc1)C)cc(cc2)Cl)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1cnn(c1)C)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C21H27ClN6O/c1-26-14-16(12-24-26)11-23-13-18-20(25-19-8-7-17(22)15-28(18)19)21(29)27-9-5-3-2-4-6-10-27/h7-8,12,14-15,23H,2-6,9-11,13H2,1H3
• InChIKey: SBAXEKKBMQNKQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42649773
• LogD (pH = 7.4): 2.0577445
• Log P: 2.4176235
• 摩尔折射率: 127.2265 cm^3
• 极化性: 43.548164 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.67
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5