2-(3,5-dimethyl-4-phenyl-1H-pyrazol-1-yl)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 444295
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)Cn1nc(c(c1C)c1ccccc1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1ccccc1)C)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C23H23N5O/c1-16-14-21(28(25-16)20-12-8-5-9-13-20)24-22(29)15-27-18(3)23(17(2)26-27)19-10-6-4-7-11-19/h4-14H,15H2,1-3H3,(H,24,29)
• InChIKey: ZYKCNJNTOYPCMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.752482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5965102
• LogD (pH = 7.4): 3.5980067
• Log P: 3.5980277
• 摩尔折射率: 126.4072 cm^3
• 极化性: 44.963367 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.23
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5