N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(5-ethylpyrimidin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 676602
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(c2ncc(cn2)CC)cn(nc1)CC(=O)Nc1n(ncc1)CC
• Canonical SMILES: CCc1cnc(nc1)c1cnn(c1)CC(=O)Nc1ccnn1CC
• InChI: InChI=1S/C16H19N7O/c1-3-12-7-17-16(18-8-12)13-9-20-22(10-13)11-15(24)21-14-5-6-19-23(14)4-2/h5-10H,3-4,11H2,1-2H3,(H,21,24)
• InChIKey: KTAMYLZWZOYBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(5-ethylpyrimidin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-ethylpyrazol-3-yl)-2-[4-(5-ethylpyrimidin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-ethyl-1H-pyrazol-5-yl)-2-[4-(5-ethylpyrimidin-2-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.14
• LOG S: -2.55
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): 1.342557
• LogD (pH = 7.4): 1.3426563
• Log P: 1.3426585
• 摩尔折射率: 123.9462 cm^3
• 极化性: 34.137135 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.055644
• 质子受体: 5
• 质子供体: 1