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

• ChemBase编号: 451030
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1c(N2CC(CNC(=O)CCc3c(Cl)cccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CCc1ccccc1Cl)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H23ClN4O2/c1-23-19(26)10-16(12-22-23)24-9-8-14(13-24)11-21-18(25)7-6-15-4-2-3-5-17(15)20/h2-5,10,12,14H,6-9,11,13H2,1H3,(H,21,25)
• InChIKey: DSTKWADQQZAZBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5728914
• LogD (pH = 7.4): 1.5728928
• Log P: 1.5728928
• 摩尔折射率: 103.6233 cm^3
• 极化性: 38.74137 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.33
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6