5-[methyl(2-phenylethyl)amino]-2-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 533700
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCN1CCCC1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-21(12-9-17-7-3-2-4-8-17)18-15-19(24)23(20-16-18)14-13-22-10-5-6-11-22/h2-4,7-8,15-16H,5-6,9-14H2,1H3
• InChIKey: LUKAVWJGGZMLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-[2-(pyrrolidin-1-yl)ethyl]pyridazin-3-one
• 别名: 5-[methyl(2-phenylethyl)amino]-2-[2-(1-pyrrolidinyl)ethyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.73185515
• LogD (pH = 7.4): 1.0354335
• Log P: 2.0399027
• 摩尔折射率: 99.4795 cm^3
• 极化性: 37.09342 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7