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

• ChemBase编号: 520596
• 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)c1nnc(cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H19N7O2/c1-26-18(10-17(25-26)14-6-4-3-5-7-14)22-19(28)13-27-12-15(11-21-27)16-8-9-20(29-2)24-23-16/h3-12H,13H2,1-2H3,(H,22,28)
• InChIKey: AQVBXMFWQRPKCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxypyridazin-3-yl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(6-methoxypyridazin-3-yl)pyrazol-1-yl]-N-(2-methyl-5-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-(6-methoxypyridazin-3-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): 2.1359324
• LogD (pH = 7.4): 2.136035
• Log P: 2.1360373
• 摩尔折射率: 131.4915 cm^3
• 极化性: 42.82577 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: 1.97
• LOG S: -3.72
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6