2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 487472
• 分子式: C19H17N7O2
• 平均质量: 375.38398
• 单一同位素质量: 375.14437282
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c1)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)c1cnn(c1)CC(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H17N7O2/c1-28-19-9-16(20-13-21-19)14-10-23-25(11-14)12-18(27)24-17-7-8-22-26(17)15-5-3-2-4-6-15/h2-11,13H,12H2,1H3,(H,24,27)
• InChIKey: CMGVPTLPIYEPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(6-methoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.759712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0347047
• LogD (pH = 7.4): 2.0348485
• Log P: 2.0348523
• 摩尔折射率: 115.1435 cm^3
• 极化性: 40.375835 Å^3
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.05
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6