N-(1-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 641631
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(n(ncc1)C1CCN(c2ncc(c3nc(no3)C)cc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C18H21N7O2/c1-12-21-18(27-23-12)14-3-4-16(19-11-14)24-9-6-15(7-10-24)25-17(5-8-20-25)22-13(2)26/h3-5,8,11,15H,6-7,9-10H2,1-2H3,(H,22,26)
• InChIKey: COLAKAZPOSPNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: N-(2-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-(1-{1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3433667
• LogD (pH = 7.4): 1.4266524
• Log P: 1.4278302
• 摩尔折射率: 123.526 cm^3
• 极化性: 37.446514 Å^3
• 极化表面积: 101.97 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: 1.29
• LOG S: -2.98
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4