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

• ChemBase编号: 684781
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCSc1ccccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCSc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-23(13-12-18-8-4-2-5-9-18)19-16-21(25)24(22-17-19)14-15-26-20-10-6-3-7-11-20/h2-11,16-17H,12-15H2,1H3
• InChIKey: KPSIUELAGWBSLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.785712
• LogD (pH = 7.4): 3.7857132
• Log P: 3.7857134
• 摩尔折射率: 110.9705 cm^3
• 极化性: 41.578056 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: 4.33
• LOG S: -5.56
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8