2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 527297
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(c(c1C)CC(=O)NCCCOc1cnccc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCCCOc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-16-20(17(2)25(24-16)18-8-4-3-5-9-18)14-21(26)23-12-7-13-27-19-10-6-11-22-15-19/h3-6,8-11,15H,7,12-14H2,1-2H3,(H,23,26)
• InChIKey: HZNHGWJFKVQWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.368002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8600547
• LogD (pH = 7.4): 1.9298307
• Log P: 1.9308145
• 摩尔折射率: 105.4481 cm^3
• 极化性: 40.717686 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.17
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8