3-(5-{3-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]propyl}-1H-1,2,4-triazol-3-yl)pyridine

• ChemBase编号: 724270
• 分子式: C17H15FN8
• 平均质量: 350.3530032
• 单一同位素质量: 350.14037074
• SMILES: n1c(nnn1CCCc1nc(n[nH]1)c1cnccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H15FN8/c18-14-7-5-12(6-8-14)17-23-25-26(24-17)10-2-4-15-20-16(22-21-15)13-3-1-9-19-11-13/h1,3,5-9,11H,2,4,10H2,(H,20,21,22)
• InChIKey: KKENFOMDFNMWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]propyl}-1H-1,2,4-triazol-3-yl)pyridine
• IUPAC传统名: 3-(5-{3-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]propyl}-1H-1,2,4-triazol-3-yl)pyridine
• 别名: 3-(5-{3-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]propyl}-1H-1,2,4-triazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 9.72347
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.476408
• LogD (pH = 7.4): 3.4812815
• Log P: 3.483369
• 摩尔折射率: 128.3623 cm^3
• 极化性: 35.599194 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.79
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6