4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 660804
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: c1(n(nc(c1)C)C(C)C)NC(=O)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)Nc1cc(nn1C(C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-11(2)23-15(9-12(3)20-23)19-17(24)22-7-5-14(6-8-22)10-16-18-13(4)21-25-16/h9,11,14H,5-8,10H2,1-4H3,(H,19,24)
• InChIKey: VGMDHYYIDABRNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[3-methyl-1-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-isopropyl-5-methylpyrazol-3-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• 别名: N-(1-isopropyl-3-methyl-1H-pyrazol-5-yl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.209974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7321895
• LogD (pH = 7.4): 1.7326903
• Log P: 1.7326974
• 摩尔折射率: 107.3592 cm^3
• 极化性: 35.289738 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.74
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4