2-methyl-6-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 330137
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C13H19N3O2S/c1-15-12(17)4-3-11(14-15)13(18)16-7-5-10(6-8-16)9-19-2/h3-4,10H,5-9H2,1-2H3
• InChIKey: RUHVJBHXLVTALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyridazin-3-one
• 别名: 2-methyl-6-({4-[(methylthio)methyl]piperidin-1-yl}carbonyl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.94382095
• LogD (pH = 7.4): 0.9438211
• Log P: 0.9438211
• 摩尔折射率: 77.9665 cm^3
• 极化性: 29.204897 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.18
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3