3-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile

• ChemBase编号: 711592
• 分子式: C16H16N6
• 平均质量: 292.33844
• 单一同位素质量: 292.14364454
• SMILES: n1nn(cc1c1cc(C#N)ccc1)CCc1c([nH]nc1C)C
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H16N6/c1-11-15(12(2)19-18-11)6-7-22-10-16(20-21-22)14-5-3-4-13(8-14)9-17/h3-5,8,10H,6-7H2,1-2H3,(H,18,19)
• InChIKey: LSQUIECKLNIQLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.17588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.554027
• LogD (pH = 7.4): 2.557606
• Log P: 2.5576518
• 摩尔折射率: 96.6004 cm^3
• 极化性: 32.495213 Å^3
• 极化表面积: 83.18 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: 1
• Log P: 2.66
• LOG S: -3.87
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 4