4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N-(thiophen-2-yl)piperazine-1-carboxamide

• ChemBase编号: 776878
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)Nc2sccc2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Nc1cccs1
• InChI: InChI=1S/C14H17N5O2S/c1-17-13(20)9-11(10-15-17)18-4-6-19(7-5-18)14(21)16-12-3-2-8-22-12/h2-3,8-10H,4-7H2,1H3,(H,16,21)
• InChIKey: FEFDVFMELIPWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N-(thiophen-2-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(1-methyl-6-oxopyridazin-4-yl)-N-(thiophen-2-yl)piperazine-1-carboxamide
• 别名: 4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)-N-2-thienylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.705564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53047395
• LogD (pH = 7.4): 0.5302731
• Log P: 0.5304772
• 摩尔折射率: 86.2706 cm^3
• 极化性: 31.20034 Å^3
• 极化表面积: 68.25 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: 3
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.43
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2