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

• ChemBase编号: 490049
• 分子式: C18H16FN7
• 平均质量: 349.3649432
• 单一同位素质量: 349.14512177
• SMILES: c1(nc(nn1Cc1ccc(F)cc1)c1ncccc1)C(n1ncnc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1C(n1cncn1)C)c1ccccn1
• InChI: InChI=1S/C18H16FN7/c1-13(26-12-20-11-22-26)18-23-17(16-4-2-3-9-21-16)24-25(18)10-14-5-7-15(19)8-6-14/h2-9,11-13H,10H2,1H3
• InChIKey: NVUYQEKNDRDILR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.058019
• LogD (pH = 7.4): 3.0582163
• Log P: 3.058219
• 摩尔折射率: 128.3577 cm^3
• 极化性: 35.7877 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.49
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5