5-(butane-1-sulfonyl)-2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 669837
• 分子式: C16H20FN3O2S
• 平均质量: 337.4123032
• 单一同位素质量: 337.12602612
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1cc(F)ccc1)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)F
• InChI: InChI=1S/C16H20FN3O2S/c1-2-3-9-23(21,22)20-8-7-14-15(11-20)19-16(18-14)12-5-4-6-13(17)10-12/h4-6,10H,2-3,7-9,11H2,1H3,(H,18,19)
• InChIKey: KSTWGVZBOJTPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(butane-1-sulfonyl)-2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(butane-1-sulfonyl)-2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(butylsulfonyl)-2-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.646205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7702146
• LogD (pH = 7.4): 1.9709783
• Log P: 1.9743261
• 摩尔折射率: 97.5184 cm^3
• 极化性: 34.557087 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.41
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4