1-{3-[3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-4-yl]phenyl}ethan-1-one

• ChemBase编号: 627703
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(c2n(c3cc(C(=O)C)ccc3)cnn2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nncn1c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C16H17N5O/c1-4-20-9-15(11(2)19-20)16-18-17-10-21(16)14-7-5-6-13(8-14)12(3)22/h5-10H,4H2,1-3H3
• InChIKey: BLQATTZQORJZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-4-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[3-(1-ethyl-3-methylpyrazol-4-yl)-1,2,4-triazol-4-yl]phenyl}ethanone
• 别名: 1-{3-[3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4H-1,2,4-triazol-4-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.075924
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2741233
• LogD (pH = 7.4): 1.274411
• Log P: 1.2744145
• 摩尔折射率: 117.9705 cm^3
• 极化性: 32.720932 Å^3
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.56
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4