2-[4-(2-aminophenyl)-1H-pyrazol-1-yl]-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 395204
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)Cn1ncc(c1)c1c(N)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)Cn1ncc(c1)c1ccccc1N
• InChI: InChI=1S/C19H24N6O/c1-19(2,3)16-9-17(24(4)23-16)22-18(26)12-25-11-13(10-21-25)14-7-5-6-8-15(14)20/h5-11H,12,20H2,1-4H3,(H,22,26)
• InChIKey: XJAAJEBIAZWCLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-aminophenyl)-1H-pyrazol-1-yl]-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(2-aminophenyl)pyrazol-1-yl]-N-(5-tert-butyl-2-methylpyrazol-3-yl)acetamide
• 别名: 2-[4-(2-aminophenyl)-1H-pyrazol-1-yl]-N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.052547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5765007
• LogD (pH = 7.4): 2.5797062
• Log P: 2.5797482
• 摩尔折射率: 125.6105 cm^3
• 极化性: 39.553795 Å^3
• 极化表面积: 90.76 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: 2
• Log P: 2.09
• LOG S: -3.55
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 5