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

• ChemBase编号: 411834
• 分子式: C21H17FN6O2
• 平均质量: 404.3970832
• 单一同位素质量: 404.13970203
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)c3ccncc3)CCC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC[C@H]1c1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H17FN6O2/c22-15-5-3-13(4-6-15)16-12-17(26-25-16)21(29)28-11-1-2-18(28)20-24-19(27-30-20)14-7-9-23-10-8-14/h3-10,12,18H,1-2,11H2,(H,25,26)/t18-/m0/s1
• InChIKey: VQQORSQNXGLICT-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.391342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9792514
• LogD (pH = 7.4): 2.9755824
• Log P: 2.979873
• 摩尔折射率: 118.5715 cm^3
• 极化性: 41.318985 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.98
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4