2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 535237
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c1)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H19N7O2/c1-26-18(8-17(25-26)14-6-4-3-5-7-14)24-19(28)12-27-11-15(10-23-27)16-9-20(29-2)22-13-21-16/h3-11,13H,12H2,1-2H3,(H,24,28)
• InChIKey: SKSXZRNNOZGCRE-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-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(6-methoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-(6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.994895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4097779
• LogD (pH = 7.4): 2.409966
• Log P: 2.4099693
• 摩尔折射率: 130.4494 cm^3
• 极化性: 42.818104 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: 2.63
• LOG S: -4.28
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6