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

• ChemBase编号: 317232
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: n1(c(nc(n1)CC(C)C)Cc1nc(n[nH]1)c1cnccc1)c1ncccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)Cc1[nH]nc(n1)c1cccnc1)C
• InChI: InChI=1S/C19H20N8/c1-13(2)10-16-22-18(27(26-16)17-7-3-4-9-21-17)11-15-23-19(25-24-15)14-6-5-8-20-12-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,24,25)
• InChIKey: NWHYZMWSMHBGDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8328333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7970226
• LogD (pH = 7.4): 3.6738238
• Log P: 3.8058774
• 摩尔折射率: 114.9068 cm^3
• 极化性: 38.903763 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: 2.18
• LOG S: -3.69
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 6