N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 559260
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Cn1ncc(cc1=O)N1CCCC1)C
• InChI: InChI=1S/C19H24N4O2S/c1-21(13-15-6-5-7-17(10-15)26-2)19(25)14-23-18(24)11-16(12-20-23)22-8-3-4-9-22/h5-7,10-12H,3-4,8-9,13-14H2,1-2H3
• InChIKey: OCOUIVPZMGMRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.603026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4792068
• LogD (pH = 7.4): 1.4792069
• Log P: 1.4792069
• 摩尔折射率: 107.1645 cm^3
• 极化性: 39.894505 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6