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

• ChemBase编号: 583261
• 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)c1nnc(cc1)OC
• Canonical SMILES: COc1ccc(nn1)c1cnn(c1)CC(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H17N7O2/c1-28-19-8-7-16(23-24-19)14-11-21-25(12-14)13-18(27)22-17-9-10-20-26(17)15-5-3-2-4-6-15/h2-12H,13H2,1H3,(H,22,27)
• InChIKey: MNTZCULNUQHCLA-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-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(6-methoxypyridazin-3-yl)pyrazol-1-yl]-N-(2-phenylpyrazol-3-yl)acetamide
• 别名: 2-[4-(6-methoxypyridazin-3-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): 1.7608593
• LogD (pH = 7.4): 1.7609175
• Log P: 1.7609202
• 摩尔折射率: 116.1856 cm^3
• 极化性: 40.383434 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: 1.81
• LOG S: -3.48
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6