2-{5-[(2S)-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 851714
• 分子式: C14H13N7O2
• 平均质量: 311.29872
• 单一同位素质量: 311.11307269
• SMILES: n1c(onc1c1ncccc1)[C@H]1N(C(=O)c2ncn[nH]2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccccn1)c1ncn[nH]1
• InChI: InChI=1S/C14H13N7O2/c22-14(12-16-8-17-19-12)21-7-3-5-10(21)13-18-11(20-23-13)9-4-1-2-6-15-9/h1-2,4,6,8,10H,3,5,7H2,(H,16,17,19)/t10-/m0/s1
• InChIKey: IYBXSLGQZDSQRB-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S)-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[(2S)-1-(2H-1,2,4-triazole-3-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[(2S)-1-(1H-1,2,4-triazol-5-ylcarbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 6.152924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88419247
• LogD (pH = 7.4): -0.12717071
• Log P: 0.9686881
• 摩尔折射率: 91.9927 cm^3
• 极化性: 29.930426 Å^3
• 极化表面积: 113.69 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: 7
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.94
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 3