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

• ChemBase编号: 380377
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(C2Cc3c(C2)cccc3)c(ncn1)CCCn1c(ncc1)C
• Canonical SMILES: Cc1nccn1CCCc1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N5/c1-14-19-8-10-22(14)9-4-7-18-20-13-21-23(18)17-11-15-5-2-3-6-16(15)12-17/h2-3,5-6,8,10,13,17H,4,7,9,11-12H2,1H3
• InChIKey: VEIZHHMOXOCUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(2-methylimidazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-5-[3-(2-methyl-1H-imidazol-1-yl)propyl]-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): 1.3653287
• LogD (pH = 7.4): 2.1338823
• Log P: 2.3789604
• 摩尔折射率: 102.1691 cm^3
• 极化性: 33.94179 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.05
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5