N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 571829
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H21N5O/c1-16-19(25-12-4-3-6-20(25)23-16)14-21(27)24(2)15-17-7-9-18(10-8-17)26-13-5-11-22-26/h3-13H,14-15H2,1-2H3
• InChIKey: YLMZUBPPRPYZMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1787974
• LogD (pH = 7.4): 1.8735756
• Log P: 1.8993702
• 摩尔折射率: 106.3029 cm^3
• 极化性: 40.295837 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.26
• LOG S: -3.75
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5