4-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]sulfonyl}-1-methyl-1H-imidazole

• ChemBase编号: 616781
• 分子式: C16H16FN5O2S
• 平均质量: 361.3939432
• 单一同位素质量: 361.100874
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1Cc2nc([nH]c2CC1)c1cc(F)ccc1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C16H16FN5O2S/c1-21-9-15(18-10-21)25(23,24)22-6-5-13-14(8-22)20-16(19-13)11-3-2-4-12(17)7-11/h2-4,7,9-10H,5-6,8H2,1H3,(H,19,20)
• InChIKey: UPXKRJWUPZVOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]sulfonyl}-1-methyl-1H-imidazole
• IUPAC传统名: 4-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylsulfonyl]-1-methylimidazole
• 别名: 2-(3-fluorophenyl)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.646032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1076777
• LogD (pH = 7.4): 1.3090725
• Log P: 1.3124276
• 摩尔折射率: 101.835 cm^3
• 极化性: 35.38491 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.54
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2