2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 652494
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(nc(n1)CC(=O)N)c1c2c(ccc1)CCC2)C(n1nccc1)CC
• Canonical SMILES: CCC(c1nc(nn1c1cccc2c1CCC2)CC(=O)N)n1cccn1
• InChI: InChI=1S/C19H22N6O/c1-2-15(24-11-5-10-21-24)19-22-18(12-17(20)26)23-25(19)16-9-4-7-13-6-3-8-14(13)16/h4-5,7,9-11,15H,2-3,6,8,12H2,1H3,(H2,20,26)
• InChIKey: JQXHHJXXJCNSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-4-yl)-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.847515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0792332
• LogD (pH = 7.4): 3.0793533
• Log P: 3.079355
• 摩尔折射率: 111.1266 cm^3
• 极化性: 37.895912 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.98
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6