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

• ChemBase编号: 482665
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1c(=O)n(ncc1N(CCc1ccccc1)C)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1ccc(cc1)C(=O)N)CCc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-24(12-11-16-5-3-2-4-6-16)19-13-20(26)25(23-14-19)15-17-7-9-18(10-8-17)21(22)27/h2-10,13-14H,11-12,15H2,1H3,(H2,22,27)
• InChIKey: LKHKQUUYAMWICT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.190573
• LogD (pH = 7.4): 2.1905742
• Log P: 2.1905742
• 摩尔折射率: 107.6104 cm^3
• 极化性: 39.505882 Å^3
• 极化表面积: 79.0 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: 1
• Log P: 2.14
• LOG S: -3.67
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 7