2-[1-(4-tert-butylphenyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 862572
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n1(nc(nc1CCCc1c[nH]nc1)CC(=O)N)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCCc1c[nH]nc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C20H26N6O/c1-20(2,3)15-7-9-16(10-8-15)26-19(24-18(25-26)11-17(21)27)6-4-5-14-12-22-23-13-14/h7-10,12-13H,4-6,11H2,1-3H3,(H2,21,27)(H,22,23)
• InChIKey: LPCKXEFSAMHCSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-tert-butylphenyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(4-tert-butylphenyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(4-tert-butylphenyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.37148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6279128
• LogD (pH = 7.4): 3.6281738
• Log P: 3.628177
• 摩尔折射率: 107.1024 cm^3
• 极化性: 40.46576 Å^3
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.37
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 8