1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

• ChemBase编号: 690991
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nnn(c1)Cc1c(cc2c(c1)CCC2)OC)c1n(ccn1)C
• Canonical SMILES: COc1cc2CCCc2cc1Cn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C17H19N5O/c1-21-7-6-18-17(21)15-11-22(20-19-15)10-14-8-12-4-3-5-13(12)9-16(14)23-2/h6-9,11H,3-5,10H2,1-2H3
• InChIKey: BXIATASNQKSGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole
• IUPAC传统名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methylimidazol-2-yl)-1,2,3-triazole
• 别名: 1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0417786
• LogD (pH = 7.4): 3.1095922
• Log P: 3.110544
• 摩尔折射率: 109.8565 cm^3
• 极化性: 33.627834 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.92
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4