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

• ChemBase编号: 642617
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: c1([nH]c2c(c1C)cc(CNc1nnc(cc1)C)cc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1[nH]c2c(c1C)cc(cc2)CNc1ccc(nn1)C
• InChI: InChI=1S/C21H19FN4/c1-13-3-10-20(26-25-13)23-12-15-4-9-19-18(11-15)14(2)21(24-19)16-5-7-17(22)8-6-16/h3-11,24H,12H2,1-2H3,(H,23,26)
• InChIKey: DMQOVIVKUZEAGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.135242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9882889
• LogD (pH = 7.4): 4.020567
• Log P: 4.020994
• 摩尔折射率: 104.8336 cm^3
• 极化性: 40.475815 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.08
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4