2-[2-(ethylsulfanyl)ethyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one

• ChemBase编号: 703018
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCSCC
• Canonical SMILES: CCSCCn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C17H23N3OS/c1-3-22-12-11-20-17(21)13-16(14-18-20)19(2)10-9-15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3
• InChIKey: KHQAZEBWDUURPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)ethyl]-5-[methyl(2-phenylethyl)amino]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)ethyl]-5-[methyl(2-phenylethyl)amino]pyridazin-3-one
• 别名: 2-[2-(ethylthio)ethyl]-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6608577
• LogD (pH = 7.4): 2.6608598
• Log P: 2.6608598
• 摩尔折射率: 95.8431 cm^3
• 极化性: 35.67214 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.99
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8