5-fluoro-2-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}-1H-1,3-benzodiazole

• ChemBase编号: 453937
• 分子式: C17H17FN6
• 平均质量: 324.3554832
• 单一同位素质量: 324.14987279
• SMILES: c1(c2n(ccn2)CCCc2nc3c([nH]2)ccc(c3)F)c(nc[nH]1)C
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCCn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C17H17FN6/c1-11-16(21-10-20-11)17-19-6-8-24(17)7-2-3-15-22-13-5-4-12(18)9-14(13)23-15/h4-6,8-10H,2-3,7H2,1H3,(H,20,21)(H,22,23)
• InChIKey: YJXPVDKJMSUMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{3-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}-1H-1,3-benzodiazole
• 别名: 1-[3-(5-fluoro-1H-benzimidazol-2-yl)propyl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.052943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52500486
• LogD (pH = 7.4): 1.7497859
• Log P: 1.788397
• 摩尔折射率: 98.9558 cm^3
• 极化性: 34.906742 Å^3
• 极化表面积: 75.18 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5