N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}quinoline-5-carboxamide

• ChemBase编号: 413681
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1c(N2CC(CNC(=O)c3c4c(nccc4)ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1cccc2c1cccn2)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H21N5O2/c1-24-19(26)10-15(12-23-24)25-9-7-14(13-25)11-22-20(27)17-4-2-6-18-16(17)5-3-8-21-18/h2-6,8,10,12,14H,7,9,11,13H2,1H3,(H,22,27)
• InChIKey: LVMDUZHQGULQIW-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}quinoline-5-carboxamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}quinoline-5-carboxamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-5-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.40002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7003988
• LogD (pH = 7.4): 0.7017514
• Log P: 0.7017687
• 摩尔折射率: 104.0874 cm^3
• 极化性: 39.56432 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4