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

• ChemBase编号: 503163
• 分子式: C18H23FN4O2S
• 平均质量: 378.4642232
• 单一同位素质量: 378.15257522
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1cc(F)ccc1)N1CCCCCC1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C18H23FN4O2S/c19-15-7-5-6-14(12-15)18-20-16-8-11-23(13-17(16)21-18)26(24,25)22-9-3-1-2-4-10-22/h5-7,12H,1-4,8-11,13H2,(H,20,21)
• InChIKey: NHJAHYILLPTNRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.645583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5807148
• LogD (pH = 7.4): 1.78113
• Log P: 1.7844704
• 摩尔折射率: 108.8321 cm^3
• 极化性: 39.03686 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.41
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1