2-{1-butyl-5-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 462115
• 分子式: C12H15F3N6O
• 平均质量: 316.2823096
• 单一同位素质量: 316.12594379
• SMILES: c1(c2cc(n[nH]2)C(F)(F)F)nc(nn1CCCC)CC(=O)N
• Canonical SMILES: CCCCn1nc(nc1c1[nH]nc(c1)C(F)(F)F)CC(=O)N
• InChI: InChI=1S/C12H15F3N6O/c1-2-3-4-21-11(17-10(20-21)6-9(16)22)7-5-8(19-18-7)12(13,14)15/h5H,2-4,6H2,1H3,(H2,16,22)(H,18,19)
• InChIKey: ORSOUEMNDKGFLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.117812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9883726
• LogD (pH = 7.4): 1.9804766
• Log P: 1.9884813
• 摩尔折射率: 95.068 cm^3
• 极化性: 26.81103 Å^3
• 极化表面积: 102.48 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: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.76
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 7