2-(2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 499472
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNc1nc(c2c(C)cccc2)cnn1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c1-16-7-5-6-10-18(16)20-15-24-26-22(25-20)23-13-14-28-21(29)12-11-19(27-28)17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3,(H,23,25,26)
• InChIKey: ZEBMBGYVBHFLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-6-phenylpyridazin-3-one
• 别名: 2-(2-{[5-(2-methylphenyl)-1,2,4-triazin-3-yl]amino}ethyl)-6-phenyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.421823
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1799297
• LogD (pH = 7.4): 3.1800585
• Log P: 3.1800604
• 摩尔折射率: 116.1619 cm^3
• 极化性: 43.119022 Å^3
• 极化表面积: 83.37 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -6.1
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6