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

• ChemBase编号: 591908
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(N2CC(CNC(=O)c3ccc(cc3)CCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCCc1ccc(cc1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-4-15-5-7-17(8-6-15)20(26)21-12-16-9-10-24(14-16)18-11-19(25)23(2)22-13-18/h5-8,11,13,16H,3-4,9-10,12,14H2,1-2H3,(H,21,26)
• InChIKey: IMSASEKJOJDPIQ-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}-4-propylbenzamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-4-propylbenzamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-4-propylbenzamide

理论计算性质

JChem

• Acid pKa: 15.205235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9466716
• LogD (pH = 7.4): 1.9466728
• Log P: 1.9466728
• 摩尔折射率: 104.4093 cm^3
• 极化性: 38.39881 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: 1.85
• LOG S: -3.36
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6