N-cyclopropyl-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

• ChemBase编号: 497962
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: n1(CC(=O)N(C2CC2)Cc2ccc(SC)cc2)[nH]c(=O)ccc1=O
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)Cn1[nH]c(=O)ccc1=O)C1CC1
• InChI: InChI=1S/C17H19N3O3S/c1-24-14-6-2-12(3-7-14)10-19(13-4-5-13)17(23)11-20-16(22)9-8-15(21)18-20/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,18,21)
• InChIKey: WGUPGMKJBCYMGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.396107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9463582
• LogD (pH = 7.4): 0.94597507
• Log P: 0.9463631
• 摩尔折射率: 93.831 cm^3
• 极化性: 35.578144 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.26
• LOG S: -3.65
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 6