N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 652555
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc(sc1)CCC)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-2-6-17-21-16(13-26-17)19(25)20-11-12-23-18(24)10-9-15(22-23)14-7-4-3-5-8-14/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,20,25)
• InChIKey: QRIQOECNNWUCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.599542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7724059
• LogD (pH = 7.4): 2.7724082
• Log P: 2.7724082
• 摩尔折射率: 102.1692 cm^3
• 极化性: 38.01434 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7