N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-methylpyridazin-3-amine

• ChemBase编号: 826270
• 分子式: C20H17FN6
• 平均质量: 360.3875832
• 单一同位素质量: 360.14987279
• SMILES: c1(c(nc([nH]1)CNc1nnc(cc1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Cc1ccc(nn1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H17FN6/c1-13-8-9-17(27-26-13)23-12-18-24-19(14-5-4-6-15(21)11-14)20(25-18)16-7-2-3-10-22-16/h2-11H,12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: KQSHIIUJUBDACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-methylpyridazin-3-amine
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-6-methylpyridazin-3-amine
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-6-methylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 10.916972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5082753
• LogD (pH = 7.4): 2.563909
• Log P: 2.564761
• 摩尔折射率: 103.223 cm^3
• 极化性: 40.358646 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 2.89
• LOG S: -4.3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 5