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

• ChemBase编号: 865468
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2nnc(o2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H20N6O3/c1-12-19-20-16(27-12)17(25)23-10-8-13(9-11-23)15-21-22(2)18(26)24(15)14-6-4-3-5-7-14/h3-7,13H,8-11H2,1-2H3
• InChIKey: ODPNGMLIULZKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(5-methyl-1,3,4-oxadiazole-2-carbonyl)piperidin-4-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]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): 0.59519607
• LogD (pH = 7.4): 0.5951961
• Log P: 0.5951961
• 摩尔折射率: 98.2481 cm^3
• 极化性: 36.075623 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: -1.06
• LOG S: -2.29
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 3