5-fluoro-3-methyl-2-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole

• ChemBase编号: 570962
• 分子式: C21H17FN6
• 平均质量: 372.3982832
• 单一同位素质量: 372.14987279
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2ncn[nH]2)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)c1n(cnc1c1ccccc1)Cc1ncn[nH]1
• InChI: InChI=1S/C21H17FN6/c1-13-16-9-15(22)7-8-17(16)26-19(13)21-20(14-5-3-2-4-6-14)24-12-28(21)10-18-23-11-25-27-18/h2-9,11-12,26H,10H2,1H3,(H,23,25,27)
• InChIKey: YYZHVGDFYYVESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-[5-phenyl-3-(2H-1,2,4-triazol-3-ylmethyl)imidazol-4-yl]-1H-indole
• 别名: 5-fluoro-3-methyl-2-[4-phenyl-1-(1H-1,2,4-triazol-5-ylmethyl)-1H-imidazol-5-yl]-1H-indole

理论计算性质

JChem

• Acid pKa: 8.68748
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5875304
• LogD (pH = 7.4): 3.7446764
• Log P: 3.7689445
• 摩尔折射率: 106.7101 cm^3
• 极化性: 42.965534 Å^3
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.69
• LOG S: -5.07
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4