N-[(4-fluorophenyl)methyl]-6-oxo-N-(1-phenylethyl)-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 834762
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: N(C(=O)c1n[nH]c(=O)cc1)(C(c1ccccc1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ccc(=O)[nH]n1)C(c1ccccc1)C
• InChI: InChI=1S/C20H18FN3O2/c1-14(16-5-3-2-4-6-16)24(13-15-7-9-17(21)10-8-15)20(26)18-11-12-19(25)23-22-18/h2-12,14H,13H2,1H3,(H,23,25)
• InChIKey: INYQFOZVTIERJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-6-oxo-N-(1-phenylethyl)-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-6-oxo-N-(1-phenylethyl)-1H-pyridazine-3-carboxamide
• 别名: N-(4-fluorobenzyl)-6-oxo-N-(1-phenylethyl)-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.6962185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3113048
• LogD (pH = 7.4): 3.3093894
• Log P: 3.3113291
• 摩尔折射率: 97.7083 cm^3
• 极化性: 36.487247 Å^3
• 极化表面积: 61.77 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: 2.35
• LOG S: -3.77
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5