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

• ChemBase编号: 368972
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(nc2n(c1CNCc1cn(nc1)Cc1ccccc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cnn(c1)Cc1ccccc1)cccc2)N1CCCC1
• InChI: InChI=1S/C24H26N6O/c31-24(28-11-6-7-12-28)23-21(30-13-5-4-10-22(30)27-23)16-25-14-20-15-26-29(18-20)17-19-8-2-1-3-9-19/h1-5,8-10,13,15,18,25H,6-7,11-12,14,16-17H2
• InChIKey: YEHMTCSXZXDHQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17770272
• LogD (pH = 7.4): 1.8226415
• Log P: 2.204346
• 摩尔折射率: 133.2313 cm^3
• 极化性: 45.72369 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -5.21
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7