3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 383369
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2nc(sc2)NC)CC1)c1ccccc1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H20N6O2S/c1-19-17-20-14(11-27-17)16(25)23-9-7-12(8-10-23)15-21-22-18(26)24(15)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,19,20)(H,22,26)
• InChIKey: UWDCKIJGRCLSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1-{[2-(methylamino)-1,3-thiazol-4-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: 2
• LogD (pH = 5.5): 2.0911045
• LogD (pH = 7.4): 2.0887969
• Log P: 2.091142
• 摩尔折射率: 103.0114 cm^3
• 极化性: 38.087234 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.49
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4