N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 537933
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n12c(c(nc1cccc2)C)CC(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C17H21N5O/c1-11(8-14-9-12(2)20-21-14)18-17(23)10-15-13(3)19-16-6-4-5-7-22(15)16/h4-7,9,11H,8,10H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: VEMMVYXDPBZWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.764949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2999303
• LogD (pH = 7.4): 0.3961505
• Log P: 0.42196563
• 摩尔折射率: 90.4851 cm^3
• 极化性: 33.629513 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.5
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5