1-(2-methoxyphenyl)-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: 434230
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c2n3c(nn2)CCCC3)n(nc(n1)CC(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1nnc2n1CCCC2)CC(C)C
• InChI: InChI=1S/C19H24N6O/c1-13(2)12-16-20-18(19-22-21-17-10-6-7-11-24(17)19)25(23-16)14-8-4-5-9-15(14)26-3/h4-5,8-9,13H,6-7,10-12H2,1-3H3
• InChIKey: BYEKXVHUGNLDNS-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2706604
• LogD (pH = 7.4): 3.2707906
• Log P: 3.2707922
• 摩尔折射率: 123.5296 cm^3
• 极化性: 38.35058 Å^3
• 极化表面积: 70.65 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: 3.3
• LOG S: -4.59
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5