5-[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 849763
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(n(nc(n1)Cn1ncnc1)C1Cc2c(C1)cccc2)c1cn(c(=O)cc1)C
• Canonical SMILES: Cn1cc(ccc1=O)c1nc(nn1C1Cc2c(C1)cccc2)Cn1cncn1
• InChI: InChI=1S/C20H19N7O/c1-25-10-16(6-7-19(25)28)20-23-18(11-26-13-21-12-22-26)24-27(20)17-8-14-4-2-3-5-15(14)9-17/h2-7,10,12-13,17H,8-9,11H2,1H3
• InChIKey: HCPPIHWJOURRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[2-(2,3-dihydro-1H-inden-2-yl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
• 别名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0956962
• LogD (pH = 7.4): 2.0959067
• Log P: 2.0959094
• 摩尔折射率: 129.4219 cm^3
• 极化性: 38.823463 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.68
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 4