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

• ChemBase编号: 845213
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(C(=O)N2CC(c3nc(no3)c3cnccc3)CCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C20H24N6O2/c1-3-9-26-14(2)17(12-22-26)20(27)25-10-5-7-16(13-25)19-23-18(24-28-19)15-6-4-8-21-11-15/h4,6,8,11-12,16H,3,5,7,9-10,13H2,1-2H3
• InChIKey: CVUOFUIEZYWECE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.072461
• LogD (pH = 7.4): 2.0782144
• Log P: 2.0782883
• 摩尔折射率: 128.2087 cm^3
• 极化性: 39.77119 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.13
• LOG S: -2.94
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5