2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 756077
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: c1c(=O)n(ncc1N1CCN(CC1)C)CCN1CCCCCC1
• Canonical SMILES: CN1CCN(CC1)c1cnn(c(=O)c1)CCN1CCCCCC1
• InChI: InChI=1S/C17H29N5O/c1-19-8-11-21(12-9-19)16-14-17(23)22(18-15-16)13-10-20-6-4-2-3-5-7-20/h14-15H,2-13H2,1H3
• InChIKey: MKFJJDKTOKJFJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-(azepan-1-yl)ethyl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
• 别名: 2-[2-(1-azepanyl)ethyl]-5-(4-methyl-1-piperazinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5974293
• LogD (pH = 7.4): -1.1497223
• Log P: 0.7630253
• 摩尔折射率: 95.364 cm^3
• 极化性: 35.737175 Å^3
• 极化表面积: 42.39 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.03
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4