3-(2-methylpropyl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 396122
• 分子式: C12H18N6
• 平均质量: 246.31152
• 单一同位素质量: 246.15929461
• SMILES: c1(c2nc(n[nH]2)CC(C)C)n2c(nn1)CCCC2
• Canonical SMILES: CC(Cc1n[nH]c(n1)c1nnc2n1CCCC2)C
• InChI: InChI=1S/C12H18N6/c1-8(2)7-9-13-11(16-14-9)12-17-15-10-5-3-4-6-18(10)12/h8H,3-7H2,1-2H3,(H,13,14,16)
• InChIKey: XRPLXDSPMDPCFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methylpropyl)-5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-1,2,4-triazole
• 别名: 3-(3-isobutyl-1H-1,2,4-triazol-5-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• Acid pKa: 7.870734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7777696
• LogD (pH = 7.4): 1.6572787
• Log P: 1.7797135
• 摩尔折射率: 92.3921 cm^3
• 极化性: 25.584496 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.15
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3