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

• ChemBase编号: 548065
• 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)Cn1c(nc(c1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1cc(nc1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-14-12-25(19(21-14)15-9-7-6-8-10-15)13-18(26)22-17-11-16(20(2,3)4)23-24(17)5/h6-12H,13H2,1-5H3,(H,22,26)
• InChIKey: OZVPSLXSEIEBOK-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-(4-methyl-2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-(5-tert-butyl-2-methylpyrazol-3-yl)-2-(4-methyl-2-phenylimidazol-1-yl)acetamide
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-2-(4-methyl-2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.088212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0470552
• LogD (pH = 7.4): 3.5802515
• Log P: 3.5949352
• 摩尔折射率: 124.4151 cm^3
• 极化性: 39.502354 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: 3.24
• LOG S: -4.53
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5