3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

• ChemBase编号: 638385
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cn(nc1)c1ccccc1)C(NC(=O)CCc1n[nH]c(=O)cc1)C
• Canonical SMILES: O=C(NC(c1cnn(c1)c1ccccc1)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H19N5O2/c1-13(14-11-19-23(12-14)16-5-3-2-4-6-16)20-17(24)9-7-15-8-10-18(25)22-21-15/h2-6,8,10-13H,7,9H2,1H3,(H,20,24)(H,22,25)
• InChIKey: JXZBVPSSFGSDEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide
• IUPAC传统名: 3-(6-oxo-1H-pyridazin-3-yl)-N-[1-(1-phenylpyrazol-4-yl)ethyl]propanamide
• 别名: 3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-[1-(1-phenyl-1H-pyrazol-4-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.502859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1715313
• LogD (pH = 7.4): 1.1712613
• Log P: 1.1715652
• 摩尔折射率: 95.4427 cm^3
• 极化性: 36.15064 Å^3
• 极化表面积: 88.38 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: 5
• 质子供体: 2
• Log P: 0.63
• LOG S: -4.68
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6