4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase编号: 483136
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c1(C(=O)N2CC(=O)N(c3cc4c([nH]nc4)cc3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H17N5O2S/c1-10-16(25-11(2)19-10)17(24)21-5-6-22(15(23)9-21)13-3-4-14-12(7-13)8-18-20-14/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,20)
• InChIKey: CNLVVSSEMZYJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-(1H-indazol-5-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.155812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24468388
• LogD (pH = 7.4): 0.24478473
• Log P: 0.24479355
• 摩尔折射率: 94.4784 cm^3
• 极化性: 36.23753 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.19
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 2