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

• ChemBase编号: 636227
• 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)CCn1nccc1C)c1cc2c(cc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCn1nccc1C)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H22N6O/c1-13-7-9-21-24(13)10-8-19-22-18(12-17(20)26)23-25(19)16-6-5-14-3-2-4-15(14)11-16/h5-7,9,11H,2-4,8,10,12H2,1H3,(H2,20,26)
• InChIKey: HPJOQLMXYHJZQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.739456 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
• Acid pKa: 15.470018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.408504
• LogD (pH = 7.4): 2.4089499
• Log P: 2.4089553
• 摩尔折射率: 111.9578 cm^3

Provided by Chembridge

• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.77