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

• ChemBase编号: 784614
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(c(=O)n(nc1C)CC(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2)c1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)c1ccccc1)C)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-13-22-23(20(27)24(13)15-8-3-2-4-9-15)12-18(26)21-19-16-10-6-5-7-14(16)11-17(19)25/h2-10,17,19,25H,11-12H2,1H3,(H,21,26)/t17-,19+/m0/s1
• InChIKey: WQKPXGKRNARPHV-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7187805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6339626
• LogD (pH = 7.4): 1.6339608
• Log P: 1.6339626
• 摩尔折射率: 99.095 cm^3
• 极化性: 38.089123 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.31
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 4