1-methyl-3-[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 698215
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2nonc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1nonc1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C17H18N6O3/c1-21-17(25)23(13-5-3-2-4-6-13)15(19-21)12-7-9-22(10-8-12)16(24)14-11-18-26-20-14/h2-6,11-12H,7-10H2,1H3
• InChIKey: PVEGJFDBAKAOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-[1-(1,2,5-oxadiazol-3-ylcarbonyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0878425
• LogD (pH = 7.4): 1.0878423
• Log P: 1.0878423
• 摩尔折射率: 93.4032 cm^3
• 极化性: 34.3261 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.76
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 3