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

• ChemBase编号: 446188
• 分子式: C14H13N7O2
• 平均质量: 311.29872
• 单一同位素质量: 311.11307269
• SMILES: n1c(onc1c1ccncc1)[C@H]1N(C(=O)c2[nH]nnc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1onc(n1)c1ccncc1)c1cnn[nH]1
• InChI: InChI=1S/C14H13N7O2/c22-14(10-8-16-20-18-10)21-7-1-2-11(21)13-17-12(19-23-13)9-3-5-15-6-4-9/h3-6,8,11H,1-2,7H2,(H,16,18,20)/t11-/m0/s1
• InChIKey: YAZCKFDZLHXVCS-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.120014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.19444208
• LogD (pH = 7.4): -0.83048546
• Log P: 0.2854758
• 摩尔折射率: 91.9479 cm^3
• 极化性: 29.922287 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: -0.74
• LOG S: -2.15
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 3