5-[methyl(2-phenylethyl)amino]-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 357213
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCCc1cnccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCCc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-24(14-11-18-7-3-2-4-8-18)20-15-21(26)25(23-17-20)13-6-10-19-9-5-12-22-16-19/h2-5,7-9,12,15-17H,6,10-11,13-14H2,1H3
• InChIKey: GLNQRJLMKFQORW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[3-(pyridin-3-yl)propyl]pyridazin-3-one
• 别名: 5-[methyl(2-phenylethyl)amino]-2-[3-(3-pyridinyl)propyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7630358
• LogD (pH = 7.4): 2.8541603
• Log P: 2.8554914
• 摩尔折射率: 105.7311 cm^3
• 极化性: 39.468338 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 8