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

• ChemBase编号: 575955
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)C(n1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1C(c1ncnn1C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H19N5/c1-12(21-8-7-18-13(21)2)17-19-11-20-22(17)16-9-14-5-3-4-6-15(14)10-16/h3-8,11-12,16H,9-10H2,1-2H3
• InChIKey: MIBWSEJHEFXQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methylimidazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[1-(2-methyl-1H-imidazol-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): 1.4207314
• LogD (pH = 7.4): 2.2090032
• Log P: 2.4220507
• 摩尔折射率: 97.2086 cm^3
• 极化性: 32.177498 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.92
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3