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

• ChemBase编号: 846595
• 分子式: C16H16FN9
• 平均质量: 353.3569432
• 单一同位素质量: 353.15126978
• SMILES: n1(nc(cc1C)C)c1c(c2nnn(c2)C(c2nnn[nH]2)C)cc(cc1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nnn(c1)C(c1nnn[nH]1)C)n1nc(cc1C)C
• InChI: InChI=1S/C16H16FN9/c1-9-6-10(2)26(21-9)15-5-4-12(17)7-13(15)14-8-25(24-18-14)11(3)16-19-22-23-20-16/h4-8,11H,1-3H3,(H,19,20,22,23)
• InChIKey: GZWQORWFJOOJMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.392237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2105905
• LogD (pH = 7.4): 0.63977456
• Log P: 2.0604556
• 摩尔折射率: 107.096 cm^3
• 极化性: 35.761997 Å^3
• 极化表面积: 102.99 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.29
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 4