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

• ChemBase编号: 445703
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1c(N2CC(CNC(=O)CCc3c(OC)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: COc1ccccc1CCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O3/c1-23-20(26)11-17(13-22-23)24-10-9-15(14-24)12-21-19(25)8-7-16-5-3-4-6-18(16)27-2/h3-6,11,13,15H,7-10,12,14H2,1-2H3,(H,21,25)
• InChIKey: ZYLQLZOJLHCYON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.650627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8111754
• LogD (pH = 7.4): 0.81117684
• Log P: 0.81117684
• 摩尔折射率: 105.2817 cm^3
• 极化性: 39.380302 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.29
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7