6-{1-ethyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 623163
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(=O)n(nc1CCC(c1nc(nn1CC)Cc1c(OC)cccc1)C2)C
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)C1CCc2n(C1)c(=O)n(n2)C)CC
• InChI: InChI=1S/C19H24N6O2/c1-4-25-18(14-9-10-17-22-23(2)19(26)24(17)12-14)20-16(21-25)11-13-7-5-6-8-15(13)27-3/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: JGUCTSWKCNCKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-ethyl-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 6-{2-ethyl-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl}-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 6-[1-ethyl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-5-yl]-2-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1577795
• LogD (pH = 7.4): 3.1578205
• Log P: 3.1578212
• 摩尔折射率: 113.0318 cm^3
• 极化性: 38.26325 Å^3
• 极化表面积: 75.85 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: -0.27
• LOG S: -2.97
• 极化表面积: 79.76 Å^2
• 可自由旋转的化学键: 5