6-[1-(2,3-dihydro-1H-inden-4-yl)-3-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: 720280
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n12c(=O)n(nc1CCC(c1n(nc(n1)C)c1c3c(ccc1)CCC3)C2)C
• Canonical SMILES: Cc1nn(c(n1)C1CCc2n(C1)c(=O)n(n2)C)c1cccc2c1CCC2
• InChI: InChI=1S/C19H22N6O/c1-12-20-18(14-9-10-17-22-23(2)19(26)24(17)11-14)25(21-12)16-8-4-6-13-5-3-7-15(13)16/h4,6,8,14H,3,5,7,9-11H2,1-2H3
• InChIKey: WUIRPNVKTRTZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,3-dihydro-1H-inden-4-yl)-3-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-(2,3-dihydro-1H-inden-4-yl)-5-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-(2,3-dihydro-1H-inden-4-yl)-3-methyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7989707
• LogD (pH = 7.4): 3.798998
• Log P: 3.7989984
• 摩尔折射率: 99.4376 cm^3
• 极化性: 37.432564 Å^3
• 极化表面积: 66.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.46
• 极化表面积: 70.53 Å^2
• 可自由旋转的化学键: 2