6-{2-[1-(2-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 482649
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1(nc(nc1CCc1n[nH]c(=O)cc1)C1COCC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1CCc1ccc(=O)[nH]n1)C1COCC1
• InChI: InChI=1S/C18H18FN5O2/c19-14-3-1-2-4-15(14)24-16(7-5-13-6-8-17(25)22-21-13)20-18(23-24)12-9-10-26-11-12/h1-4,6,8,12H,5,7,9-11H2,(H,22,25)
• InChIKey: BMAWUXJBFDQEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[1-(2-fluorophenyl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{2-[2-(2-fluorophenyl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]ethyl}-2H-pyridazin-3-one
• 别名: 6-{2-[1-(2-fluorophenyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.510218
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0220199
• LogD (pH = 7.4): 2.0218556
• Log P: 2.022165
• 摩尔折射率: 95.558 cm^3
• 极化性: 35.424103 Å^3
• 极化表面积: 81.4 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.63
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5