N-[2-(cyclohexylsulfanyl)ethyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 397231
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)NCCSC1CCCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCSC1CCCCC1
• InChI: InChI=1S/C16H26N4O2S/c1-19(2)13-10-16(22)20(18-11-13)12-15(21)17-8-9-23-14-6-4-3-5-7-14/h10-11,14H,3-9,12H2,1-2H3,(H,17,21)
• InChIKey: IVCZGHCZKVQOIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamide
• 别名: N-[2-(cyclohexylthio)ethyl]-2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.3553295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8811267
• LogD (pH = 7.4): 0.8811269
• Log P: 0.8811269
• 摩尔折射率: 95.5938 cm^3
• 极化性: 35.862656 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.76
• LOG S: -2.32
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7