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

• ChemBase编号: 822495
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1ncccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-22(12-10-16-7-3-2-4-8-16)18-13-19(24)23(21-14-18)15-17-9-5-6-11-20-17/h2-9,11,13-14H,10,12,15H2,1H3
• InChIKey: FXTJMFJSQCHRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1881459
• LogD (pH = 7.4): 2.2035334
• Log P: 2.2037332
• 摩尔折射率: 95.8529 cm^3
• 极化性: 35.779686 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6