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

• ChemBase编号: 698282
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(C(=O)N[C@H]2[C@H](NC(=O)C)Cc3c2cccc3)[nH]nnc1
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1NC(=O)c1cnn[nH]1)cccc2
• InChI: InChI=1S/C14H15N5O2/c1-8(20)16-11-6-9-4-2-3-5-10(9)13(11)17-14(21)12-7-15-19-18-12/h2-5,7,11,13H,6H2,1H3,(H,16,20)(H,17,21)(H,15,18,19)/t11-,13-/m1/s1
• InChIKey: WXUUNEPMPCVUKU-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.152235
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.28834024
• LogD (pH = 7.4): -1.3189093
• Log P: -0.20336999
• 摩尔折射率: 76.6112 cm^3
• 极化性: 28.43102 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 0.5
• LOG S: -1.71
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3