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

• ChemBase编号: 597658
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c1)c1nnc(cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)Cn1ncc(c1)c1ccc(nn1)C
• InChI: InChI=1S/C20H19N7O/c1-14-8-9-17(24-23-14)16-11-21-27(12-16)13-20(28)22-19-10-18(25-26(19)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,28)
• InChIKey: OXUKKKDVHCWFLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.994895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8299187
• LogD (pH = 7.4): 1.8306115
• Log P: 1.8306214
• 摩尔折射率: 129.3063 cm^3
• 极化性: 42.080093 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.47
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5