N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{3-[3-(pyridin-4-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 547237
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)Cn1nc(cc1)c1cc(c2ccncc2)ccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)Cn1ccc(n1)c1cccc(c1)c1ccncc1)C
• InChI: InChI=1S/C23H24N6O/c1-4-29-17(3)23(16(2)26-29)25-22(30)15-28-13-10-21(27-28)20-7-5-6-19(14-20)18-8-11-24-12-9-18/h5-14H,4,15H2,1-3H3,(H,25,30)
• InChIKey: WRCSIHYHMGWSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{3-[3-(pyridin-4-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{3-[3-(pyridin-4-yl)phenyl]pyrazol-1-yl}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{3-[3-(4-pyridinyl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.290634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7781665
• LogD (pH = 7.4): 2.8898835
• Log P: 2.8916192
• 摩尔折射率: 140.46 cm^3
• 极化性: 46.577354 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.83
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6