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

• ChemBase编号: 670555
• 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)c2ccncc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1[nH]nc(n1)c1ccncc1)N)C
• InChI: InChI=1S/C17H23N7O2/c1-10(2)20-17(26)13-7-12(18)9-24(13)15(25)8-14-21-16(23-22-14)11-3-5-19-6-4-11/h3-6,10,12-13H,7-9,18H2,1-2H3,(H,20,26)(H,21,22,23)/t12-,13-/m0/s1
• InChIKey: WVXQWRZREBEZOC-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-4-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-4-yl)-2H-1,2,4-triazol-3-yl]acetyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.054604
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.5095925
• LogD (pH = 7.4): -2.1869934
• Log P: -1.6307237
• 摩尔折射率: 106.8067 cm^3
• 极化性: 37.28719 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.67
• LOG S: -2.54
• 极化表面积: 129.89 Å^2
• 可自由旋转的化学键: 5