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

• ChemBase编号: 442579
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1c(N2CC(CNC(=O)c3c(OC)cccc3OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1cccc(c1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)OC
• InChI: InChI=1S/C19H24N4O4/c1-22-17(24)9-14(11-21-22)23-8-7-13(12-23)10-20-19(25)18-15(26-2)5-4-6-16(18)27-3/h4-6,9,11,13H,7-8,10,12H2,1-3H3,(H,20,25)
• InChIKey: YYAFVUNMQGFEMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383411
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22877094
• LogD (pH = 7.4): 0.22877112
• Log P: 0.22877152
• 摩尔折射率: 103.0925 cm^3
• 极化性: 38.039482 Å^3
• 极化表面积: 83.47 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: -0.16
• LOG S: -3.09
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6