5-(dimethylamino)-2-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 430518
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(ncc(s1)Cn1c(=O)cc(cn1)N(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C17H18N4O2S/c1-20(2)12-8-16(22)21(19-9-12)11-13-10-18-17(24-13)14-6-4-5-7-15(14)23-3/h4-10H,11H2,1-3H3
• InChIKey: HGAMJHFUXCIIFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-2-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9850119
• LogD (pH = 7.4): 1.9851292
• Log P: 1.9851307
• 摩尔折射率: 105.7217 cm^3
• 极化性: 35.903084 Å^3
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5