N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 522866
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C18H16N4O2/c23-16-10-12-6-4-5-9-14(12)17(16)20-18(24)15-11-19-21-22(15)13-7-2-1-3-8-13/h1-9,11,16-17,23H,10H2,(H,20,24)/t16-,17+/m0/s1
• InChIKey: MWIOXYPRFRKBKP-DLBZAZTESA-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]-1-phenyl-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-phenyl-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.2659445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8662994
• LogD (pH = 7.4): 1.8662992
• Log P: 1.8662997
• 摩尔折射率: 90.1842 cm^3
• 极化性: 34.36952 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.4
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3