2-[2-({[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 516256
• 分子式: C22H19F2N5O
• 平均质量: 407.4159664
• 单一同位素质量: 407.15576669
• SMILES: n1n(c(=O)ccc1c1ccccc1)CCNCc1c(c2c(cc(cc2)F)F)n[nH]c1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H19F2N5O/c23-17-6-7-18(19(24)12-17)22-16(14-26-27-22)13-25-10-11-29-21(30)9-8-20(28-29)15-4-2-1-3-5-15/h1-9,12,14,25H,10-11,13H2,(H,26,27)
• InChIKey: SERRHOHHZPUOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[2-({[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenylpyridazin-3-one
• 别名: 2-[2-({[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-6-phenyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 14.182607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6438628
• LogD (pH = 7.4): 2.245184
• Log P: 3.5662918
• 摩尔折射率: 111.8215 cm^3
• 极化性: 42.360676 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -5.09
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 7