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

• ChemBase编号: 724855
• 分子式: C20H20FN7
• 平均质量: 377.4181032
• 单一同位素质量: 377.1764219
• SMILES: n1(c(nc(n1)CC(C)C)Cc1nc(n[nH]1)c1ccncc1)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccc1F)Cc1[nH]nc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H20FN7/c1-13(2)11-18-23-19(28(27-18)16-6-4-3-5-15(16)21)12-17-24-20(26-25-17)14-7-9-22-10-8-14/h3-10,13H,11-12H2,1-2H3,(H,24,25,26)
• InChIKey: PUHOUIQLZKLVCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.346065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.558359
• LogD (pH = 7.4): 4.5150223
• Log P: 4.5602403
• 摩尔折射率: 116.9666 cm^3
• 极化性: 40.127087 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.13
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6