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

• ChemBase编号: 614052
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C16H21N5O2/c1-10-16(12(3)22)11(2)21(19-10)9-15(23)18-14-8-17-13-6-4-5-7-20(13)14/h8H,4-7,9H2,1-3H3,(H,18,23)
• InChIKey: WTFALQBKGQYNJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2896185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48132563
• LogD (pH = 7.4): 0.16165945
• Log P: 0.1911035
• 摩尔折射率: 98.5091 cm^3
• 极化性: 32.216816 Å^3
• 极化表面积: 81.81 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.48
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4