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

• ChemBase编号: 414173
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1c(N2CC(CNC(=O)COc3ccc(cc3)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(COc1ccc(cc1)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H24N4O3/c1-14-3-5-17(6-4-14)26-13-18(24)20-10-15-7-8-23(12-15)16-9-19(25)22(2)21-11-16/h3-6,9,11,15H,7-8,10,12-13H2,1-2H3,(H,20,24)
• InChIKey: AYZFTGQLCKYRBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7202634
• LogD (pH = 7.4): 0.72026455
• Log P: 0.7202646
• 摩尔折射率: 100.4989 cm^3
• 极化性: 37.46912 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.61
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6