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

• ChemBase编号: 516981
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(nns2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H18N6O2S/c1-11-14(26-21-18-11)16(24)22-9-7-12(8-10-22)15-19-20-17(25)23(15)13-5-3-2-4-6-13/h2-6,12H,7-10H2,1H3,(H,20,25)
• InChIKey: NCXIXDDMUAQCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7419881
• LogD (pH = 7.4): 1.7396728
• Log P: 1.7420179
• 摩尔折射率: 97.1815 cm^3
• 极化性: 36.053833 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3