N-(2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}ethyl)benzamide

• ChemBase编号: 573134
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)CCNC(=O)c1ccccc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)CCNC(=O)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-25(14-12-18-8-4-2-5-9-18)20-16-21(27)26(24-17-20)15-13-23-22(28)19-10-6-3-7-11-19/h2-11,16-17H,12-15H2,1H3,(H,23,28)
• InChIKey: TXYVGPVYUPFKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}ethyl)benzamide
• IUPAC传统名: N-(2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}ethyl)benzamide
• 别名: N-{2-[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.990115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4914968
• LogD (pH = 7.4): 2.491498
• Log P: 2.491498
• 摩尔折射率: 111.9835 cm^3
• 极化性: 41.3524 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.39
• LOG S: -3.98
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8