2-[1-(2,3-dihydro-1H-inden-4-yl)-5-[(2-ethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 650072
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(nc(n1)CC(=O)N)Cn1c(ncc1)CC)c1c2c(ccc1)CCC2
• Canonical SMILES: CCc1nccn1Cc1nc(nn1c1cccc2c1CCC2)CC(=O)N
• InChI: InChI=1S/C19H22N6O/c1-2-18-21-9-10-24(18)12-19-22-17(11-16(20)26)23-25(19)15-8-4-6-13-5-3-7-14(13)15/h4,6,8-10H,2-3,5,7,11-12H2,1H3,(H2,20,26)
• InChIKey: ICABCEYGZJKTND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.776913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5889736
• LogD (pH = 7.4): 2.472532
• Log P: 2.655557
• 摩尔折射率: 100.1244 cm^3
• 极化性: 37.825058 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: 1.97
• LOG S: -3.44
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6