5-fluoro-3-methyl-2-{1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-phenyl-1H-imidazol-5-yl}-1H-indole

• ChemBase编号: 524850
• 分子式: C22H18FN5O
• 平均质量: 387.4096232
• 单一同位素质量: 387.14953844
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nnc(o2)C)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)c1n(cnc1c1ccccc1)Cc1nnc(o1)C
• InChI: InChI=1S/C22H18FN5O/c1-13-17-10-16(23)8-9-18(17)25-20(13)22-21(15-6-4-3-5-7-15)24-12-28(22)11-19-27-26-14(2)29-19/h3-10,12,25H,11H2,1-2H3
• InChIKey: PUVRTOXQNROUCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.567501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0767765
• LogD (pH = 7.4): 3.2528632
• Log P: 3.2557845
• 摩尔折射率: 109.2149 cm^3
• 极化性: 43.889652 Å^3
• 极化表面积: 72.53 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.32
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 4