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

• ChemBase编号: 711553
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1c(N2CC(CNC(=O)C/C=C/CC)CC2)cnn(c1=O)C
• Canonical SMILES: CC/C=C/CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H24N4O2/c1-3-4-5-6-15(21)17-10-13-7-8-20(12-13)14-9-16(22)19(2)18-11-14/h4-5,9,11,13H,3,6-8,10,12H2,1-2H3,(H,17,21)/b5-4+
• InChIKey: BRVTZEPXTWFWNG-SNAWJCMRSA-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}hex-3-enamide
• IUPAC传统名: (3E)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}hex-3-enamide
• 别名: (3E)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-3-hexenamide

理论计算性质

JChem

• Acid pKa: 15.833519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36225823
• LogD (pH = 7.4): 0.36225978
• Log P: 0.3622598
• 摩尔折射率: 89.0421 cm^3
• 极化性: 32.550903 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: 0.3
• LOG S: -2.99
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6