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

• ChemBase编号: 554761
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CCC(C)C)CCC1)c1ccccc1
• Canonical SMILES: CC(CCC(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)11-12-18(25)23-13-7-8-16(14-23)19-21-22(3)20(26)24(19)17-9-5-4-6-10-17/h4-6,9-10,15-16H,7-8,11-14H2,1-3H3
• InChIKey: ONOHRYVTFOBPFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[1-(4-methylpentanoyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-5-[1-(4-methylpentanoyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
• 别名: 2-methyl-5-[1-(4-methylpentanoyl)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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2915716
• LogD (pH = 7.4): 3.291572
• Log P: 3.291572
• 摩尔折射率: 100.9576 cm^3
• 极化性: 38.918243 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5