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

• ChemBase编号: 445938
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(nc(c(c1C)CC(=O)Nc1c(cnn1CCCC)C)C)c1ccccc1
• Canonical SMILES: CCCCn1ncc(c1NC(=O)Cc1c(C)nn(c1C)c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-5-6-12-25-21(15(2)14-22-25)23-20(27)13-19-16(3)24-26(17(19)4)18-10-8-7-9-11-18/h7-11,14H,5-6,12-13H2,1-4H3,(H,23,27)
• InChIKey: PDMQAWZDBBVUQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8155494
• LogD (pH = 7.4): 3.8165052
• Log P: 3.8165174
• 摩尔折射率: 120.8173 cm^3
• 极化性: 41.263077 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.36
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7