2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide

• ChemBase编号: 350943
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)Cc1ccccc1)C)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C21H22N4O3/c1-14-23-25(21(28)24(14)12-15-7-3-2-4-8-15)13-19(27)22-20-17-10-6-5-9-16(17)11-18(20)26/h2-10,18,20,26H,11-13H2,1H3,(H,22,27)/t18-,20+/m0/s1
• InChIKey: SXJRYKGZEJMCBC-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
• IUPAC传统名: 2-(4-benzyl-3-methyl-5-oxo-1,2,4-triazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
• 别名: 2-(4-benzyl-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.820744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7004774
• LogD (pH = 7.4): 1.7004759
• Log P: 1.7004774
• 摩尔折射率: 103.93 cm^3
• 极化性: 39.94089 Å^3
• 极化表面积: 85.24 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: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.43
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 5