N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 366893
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1nc(cc1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1ccc(n1)c1ccccc1C
• InChI: InChI=1S/C20H25N5O/c1-14-8-6-7-9-15(14)16-10-11-25(22-16)13-19(26)21-18-12-17(20(2,3)4)23-24(18)5/h6-12H,13H2,1-5H3,(H,21,26)
• InChIKey: UFBBMLLRJDOLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-[3-(2-methylphenyl)pyrazol-1-yl]acetamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-[3-(2-methylphenyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.052548
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.307523
• LogD (pH = 7.4): 4.3079395
• Log P: 4.3079457
• 摩尔折射率: 125.5793 cm^3
• 极化性: 40.185345 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: 3.63
• LOG S: -4.87
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5