2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 472522
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1c(N2CC(CNC(=O)c3c(O)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ccccc1O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N4O3/c1-20-16(23)8-13(10-19-20)21-7-6-12(11-21)9-18-17(24)14-4-2-3-5-15(14)22/h2-5,8,10,12,22H,6-7,9,11H2,1H3,(H,18,24)
• InChIKey: GHYADUYJGAMCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2-hydroxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.193451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8896755
• LogD (pH = 7.4): 0.8262549
• Log P: 0.89054877
• 摩尔折射率: 92.147 cm^3
• 极化性: 33.593563 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.59
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4