N,1-dimethyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 832646
• 分子式: C15H14N4O2S2
• 平均质量: 346.42726
• 单一同位素质量: 346.05581771
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(n1)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C15H14N4O2S2/c1-18(15(21)11-5-6-13(20)19(2)17-11)8-10-9-23-14(16-10)12-4-3-7-22-12/h3-7,9H,8H2,1-2H3
• InChIKey: NOVIDCQUWFKTEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}pyridazine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7934121
• LogD (pH = 7.4): 1.7934378
• Log P: 1.7934382
• 摩尔折射率: 100.0349 cm^3
• 极化性: 34.025887 Å^3
• 极化表面积: 65.87 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: 0
• Log P: 0.79
• LOG S: -2.4
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4