1-(2,3-dihydro-1H-inden-5-yl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 737991
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: c1(n(ncn1)c1cc2c(cc1)CCC2)C1(OCCC1)C
• Canonical SMILES: CC1(CCCO1)c1ncnn1c1ccc2c(c1)CCC2
• InChI: InChI=1S/C16H19N3O/c1-16(8-3-9-20-16)15-17-11-18-19(15)14-7-6-12-4-2-5-13(12)10-14/h6-7,10-11H,2-5,8-9H2,1H3
• InChIKey: LZICTWGGPMJWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-5-(2-methyloxolan-2-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-5-yl)-5-(2-methyltetrahydrofuran-2-yl)-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): 3.379686
• LogD (pH = 7.4): 3.379693
• Log P: 3.379693
• 摩尔折射率: 79.3687 cm^3
• 极化性: 30.327114 Å^3
• 极化表面积: 39.94 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.66
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 2