1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}azepan-2-one

• ChemBase编号: 496045
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1c(=O)n(ncc1N1CCN(C(=O)CN2C(=O)CCCCC2)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)CN1CCCCCC1=O
• InChI: InChI=1S/C17H25N5O3/c1-19-16(24)11-14(12-18-19)20-7-9-21(10-8-20)17(25)13-22-6-4-2-3-5-15(22)23/h11-12H,2-10,13H2,1H3
• InChIKey: SQYFFFMWFUZYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}azepan-2-one
• IUPAC传统名: 1-{2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}azepan-2-one
• 别名: 1-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazin-1-yl]-2-oxoethyl}azepan-2-one

理论计算性质

JChem

• Acid pKa: 19.453411
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0891277
• LogD (pH = 7.4): -1.0891266
• Log P: -1.0891266
• 摩尔折射率: 94.6706 cm^3
• 极化性: 35.173233 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.74
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3