N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 641514
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)Cn1ncc(cc1=O)N1CCCC1)C
• InChI: InChI=1S/C20H26N4O2S/c1-16-5-7-18(8-6-16)27-12-11-22(2)20(26)15-24-19(25)13-17(14-21-24)23-9-3-4-10-23/h5-8,13-14H,3-4,9-12,15H2,1-2H3
• InChIKey: OLAOBVSLUFOJNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.64052
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8101904
• LogD (pH = 7.4): 1.8101907
• Log P: 1.8101907
• 摩尔折射率: 111.8853 cm^3
• 极化性: 41.661747 Å^3
• 极化表面积: 56.22 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7