5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(propan-2-ylsulfanyl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 640915
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CCSC(C)C
• Canonical SMILES: CC(SCCn1ncc(cc1=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C15H26N4OS/c1-13(2)21-10-9-19-15(20)11-14(12-16-19)18-6-4-5-17(3)7-8-18/h11-13H,4-10H2,1-3H3
• InChIKey: HXFCIUNAAPBBJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[2-(propan-2-ylsulfanyl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(isopropylsulfanyl)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)pyridazin-3-one
• 别名: 2-[2-(isopropylthio)ethyl]-5-(4-methyl-1,4-diazepan-1-yl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2621853
• LogD (pH = 7.4): -0.61265427
• Log P: 0.86760193
• 摩尔折射率: 91.859 cm^3
• 极化性: 34.319187 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5