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

• ChemBase编号: 358182
• 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)C1CN(C(=O)c2nnc(o2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1nnc(o1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H20N6O3/c1-12-19-20-16(27-12)17(25)23-10-6-7-13(11-23)15-21-22(2)18(26)24(15)14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-11H2,1-2H3
• InChIKey: XYKIELGAFODIIC-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-3-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-3-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-3-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): 0.7511036
• LogD (pH = 7.4): 0.7511036
• Log P: 0.7511036
• 摩尔折射率: 98.0941 cm^3
• 极化性: 36.07561 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: -1.01
• LOG S: -2.33
• 极化表面积: 99.05 Å^2
• 可自由旋转的化学键: 3