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

• ChemBase编号: 496115
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1c(N2CC(CNC(=O)C/C=C/C)CC2)cnn(c1=O)C
• Canonical SMILES: C/C=C/CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H22N4O2/c1-3-4-5-14(20)16-9-12-6-7-19(11-12)13-8-15(21)18(2)17-10-13/h3-4,8,10,12H,5-7,9,11H2,1-2H3,(H,16,20)/b4-3+
• InChIKey: SULHLHDRKNSDNR-ONEGZZNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.788874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08231044
• LogD (pH = 7.4): -0.08230888
• Log P: -0.08230886
• 摩尔折射率: 84.4411 cm^3
• 极化性: 30.714157 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.43
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5