2-methyl-5-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 395558
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1c(N2CC(CNc3nnc(c4ccccc4)cc3)CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(C1)CNc1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C20H22N6O/c1-25-20(27)11-17(13-22-25)26-10-9-15(14-26)12-21-19-8-7-18(23-24-19)16-5-3-2-4-6-16/h2-8,11,13,15H,9-10,12,14H2,1H3,(H,21,24)
• InChIKey: VWITYHYOJZEULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(3-{[(6-phenylpyridazin-3-yl)amino]methyl}pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(3-{[(6-phenyl-3-pyridazinyl)amino]methyl}-1-pyrrolidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 19.263544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3641492
• LogD (pH = 7.4): 1.3725584
• Log P: 1.3726667
• 摩尔折射率: 109.1689 cm^3
• 极化性: 40.420815 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5