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

• ChemBase编号: 614812
• 分子式: C14H22N8O2
• 平均质量: 334.37688
• 单一同位素质量: 334.18657198
• SMILES: c1(nnn(c1)C(C)C)NC(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1noc(n1)C)Nc1nnn(c1)C(C)C
• InChI: InChI=1S/C14H22N8O2/c1-10(2)22-9-12(17-19-22)16-14(23)21-6-4-20(5-7-21)8-13-15-11(3)24-18-13/h9-10H,4-8H2,1-3H3,(H,16,23)
• InChIKey: UMVLWFNWQYQGST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.865904
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7628163
• LogD (pH = 7.4): 0.7816305
• Log P: 0.78202105
• 摩尔折射率: 101.3626 cm^3
• 极化性: 32.48452 Å^3
• 极化表面积: 105.21 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: 7
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.18
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 4