5-(4-methyl-1,4-diazepan-1-yl)-2-(pent-2-yn-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 391419
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1c(=O)n(ncc1N1CCN(CCC1)C)CC#CCC
• Canonical SMILES: CCC#CCn1ncc(cc1=O)N1CCCN(CC1)C
• InChI: InChI=1S/C15H22N4O/c1-3-4-5-9-19-15(20)12-14(13-16-19)18-8-6-7-17(2)10-11-18/h12-13H,3,6-11H2,1-2H3
• InChIKey: AAGYVKQAZUUKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-(pent-2-yn-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-(pent-2-yn-1-yl)pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-pent-2-yn-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1112978
• LogD (pH = 7.4): -0.46176863
• Log P: 1.0184876
• 摩尔折射率: 83.1493 cm^3
• 极化性: 30.159298 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4