1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 625572
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(c(ncn1)CCn1nccc1C)C1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccnn1CCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H19N5/c1-13-6-8-19-21(13)9-7-17-18-12-20-22(17)16-10-14-4-2-3-5-15(14)11-16/h2-6,8,12,16H,7,9-11H2,1H3
• InChIKey: AZYFUOZBBOXVKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(5-methylpyrazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4885366
• LogD (pH = 7.4): 2.4894383
• Log P: 2.4894497
• 摩尔折射率: 109.175 cm^3
• 极化性: 32.092632 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.41
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4