2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methyl-N-[3-(phenylsulfanyl)propyl]acetamide

• ChemBase编号: 491433
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CCCSc1ccccc1)C
• Canonical SMILES: O=C(N(CCCSc1ccccc1)C)Cn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C18H24N4O2S/c1-20(2)15-12-17(23)22(19-13-15)14-18(24)21(3)10-7-11-25-16-8-5-4-6-9-16/h4-6,8-9,12-13H,7,10-11,14H2,1-3H3
• InChIKey: LXVPEXCFEAQHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-methyl-N-[3-(phenylsulfanyl)propyl]acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methyl-N-[3-(phenylsulfanyl)propyl]acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-methyl-N-[3-(phenylthio)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.648277
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1068388
• LogD (pH = 7.4): 1.1068391
• Log P: 1.1068391
• 摩尔折射率: 104.0145 cm^3
• 极化性: 38.78532 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.78
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8