1-(2,3-dihydro-1H-inden-5-yl)-3-(2-ethoxyethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 391213
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(n1)CCOCC)c1cc2c(cc1)CCC2)Cn1cncc1
• Canonical SMILES: CCOCCc1nn(c(n1)Cn1cncc1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H23N5O/c1-2-25-11-8-18-21-19(13-23-10-9-20-14-23)24(22-18)17-7-6-15-4-3-5-16(15)12-17/h6-7,9-10,12,14H,2-5,8,11,13H2,1H3
• InChIKey: GOAYESQBEJWOHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-5-yl)-3-(2-ethoxyethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-5-yl)-3-(2-ethoxyethyl)-5-(imidazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-5-yl)-3-(2-ethoxyethyl)-5-(1H-imidazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3994148
• LogD (pH = 7.4): 2.9719915
• Log P: 3.0391695
• 摩尔折射率: 98.7919 cm^3
• 极化性: 37.304684 Å^3
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.4
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7