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

• ChemBase编号: 481674
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2sc(cc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-13-7-8-16(26-13)18(24)22-11-9-14(10-12-22)17-20-21-19(25)23(17)15-5-3-2-4-6-15/h2-8,14H,9-12H2,1H3,(H,21,25)
• InChIKey: VZQNBOGPUCIGIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4481833
• LogD (pH = 7.4): 3.4458678
• Log P: 3.4482129
• 摩尔折射率: 100.4541 cm^3
• 极化性: 37.70663 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3