4-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-2,2-diphenylbutanenitrile

• ChemBase编号: 564370
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1c(=O)n(ncc1N(C)C)CCC(C#N)(c1ccccc1)c1ccccc1
• Canonical SMILES: N#CC(c1ccccc1)(c1ccccc1)CCn1ncc(cc1=O)N(C)C
• InChI: InChI=1S/C22H22N4O/c1-25(2)20-15-21(27)26(24-16-20)14-13-22(17-23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-16H,13-14H2,1-2H3
• InChIKey: CDUOTZWVKPSMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-2,2-diphenylbutanenitrile
• IUPAC传统名: 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-diphenylbutanenitrile
• 别名: 4-[4-(dimethylamino)-6-oxopyridazin-1(6H)-yl]-2,2-diphenylbutanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.03054
• LogD (pH = 7.4): 3.030541
• Log P: 3.030541
• 摩尔折射率: 118.83 cm^3
• 极化性: 40.27925 Å^3
• 极化表面积: 59.7 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: 3.36
• LOG S: -4.95
• 极化表面积: 61.92 Å^2
• 可自由旋转的化学键: 6