(2S,4S)-4-amino-N-(propan-2-yl)-1-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 520227
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: N1(C(=O)Cc2nc(n[nH]2)c2cnccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H23N7O2/c1-10(2)20-17(26)13-6-12(18)9-24(13)15(25)7-14-21-16(23-22-14)11-4-3-5-19-8-11/h3-5,8,10,12-13H,6-7,9,18H2,1-2H3,(H,20,26)(H,21,22,23)/t12-,13-/m0/s1
• InChIKey: WJYCOWLXKJJCSY-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(propan-2-yl)-1-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]acetyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.579276
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4626136
• LogD (pH = 7.4): -2.1676638
• Log P: -1.9190267
• 摩尔折射率: 106.8067 cm^3
• 极化性: 37.28902 Å^3

Provided by Chembridge

• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.71