3-{5-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 716035
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2CC(c3nc(no3)c3cnccc3)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-2-5-15-10-16(23-22-15)19(26)25-9-4-7-14(12-25)18-21-17(24-27-18)13-6-3-8-20-11-13/h3,6,8,10-11,14H,2,4-5,7,9,12H2,1H3,(H,22,23)
• InChIKey: LOYJMVLZLFQYAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.768464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1828196
• LogD (pH = 7.4): 2.18687
• Log P: 2.188748
• 摩尔折射率: 112.2673 cm^3
• 极化性: 38.013702 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 1.38
• LOG S: -3.05
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5