2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide

• ChemBase编号: 334354
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(nc(c(c1C)CC(=O)Nc1n2c(nc1)CCCC2)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H23N5O/c1-14-17(15(2)25(23-14)16-8-4-3-5-9-16)12-20(26)22-19-13-21-18-10-6-7-11-24(18)19/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,22,26)
• InChIKey: AGQSSQFXCWIYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.703457
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7708279
• LogD (pH = 7.4): 2.4207675
• Log P: 2.4511795
• 摩尔折射率: 102.7876 cm^3
• 极化性: 38.69529 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.98
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4