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

• ChemBase编号: 489237
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2cscc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cscc1)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H20N4O2S/c1-21-19(25)23(16-5-3-2-4-6-16)17(20-21)14-7-10-22(11-8-14)18(24)15-9-12-26-13-15/h2-6,9,12-14H,7-8,10-11H2,1H3
• InChIKey: ZNIHEGAMWPLYAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(thiophene-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(thiophene-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-[1-(3-thienylcarbonyl)piperidin-4-yl]-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): 2.8935885
• LogD (pH = 7.4): 2.8935888
• Log P: 2.8935888
• 摩尔折射率: 100.5104 cm^3
• 极化性: 37.77923 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.37
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 3