N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase编号: 825274
• 分子式: C15H18FN3O3
• 平均质量: 307.3201232
• 单一同位素质量: 307.13321967
• SMILES: N1=C(CCC(=O)NC(c2cc(c(cc2)O)F)C)CCC(=O)N1
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C15H18FN3O3/c1-9(10-2-5-13(20)12(16)8-10)17-14(21)6-3-11-4-7-15(22)19-18-11/h2,5,8-9,20H,3-4,6-7H2,1H3,(H,17,21)(H,19,22)
• InChIKey: PFPXRNYVKAWVER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.395129
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.798916
• LogD (pH = 7.4): 0.75797343
• Log P: 0.7994814
• 摩尔折射率: 78.2083 cm^3
• 极化性: 29.680277 Å^3
• 极化表面积: 90.79 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: 4
• 质子供体: 3
• Log P: -1.04
• LOG S: -1.28
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 5