[(1-benzyl-1H-pyrazol-4-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 651597
• 分子式: C24H26N6O2
• 平均质量: 430.50224
• 单一同位素质量: 430.2117241
• SMILES: c1(nc2n(c1CNCc1cn(nc1)Cc1ccccc1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cnn(c1)Cc1ccccc1)cccc2)N1CCOCC1
• InChI: InChI=1S/C24H26N6O2/c31-24(28-10-12-32-13-11-28)23-21(30-9-5-4-8-22(30)27-23)16-25-14-20-15-26-29(18-20)17-19-6-2-1-3-7-19/h1-9,15,18,25H,10-14,16-17H2
• InChIKey: DEWPNWOBPQDWND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzyl-1H-pyrazol-4-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1-benzylpyrazol-4-yl)methyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(1-benzyl-1H-pyrazol-4-yl)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44626468
• LogD (pH = 7.4): 1.1985506
• Log P: 1.580048
• 摩尔折射率: 134.7648 cm^3
• 极化性: 46.41837 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: -4.3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7