4-{1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 692605
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1(c(ncc1)c1ccncc1)C(c1ccc(S(=O)(=O)C)cc1)C
• Canonical SMILES: CC(n1ccnc1c1ccncc1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H17N3O2S/c1-13(14-3-5-16(6-4-14)23(2,21)22)20-12-11-19-17(20)15-7-9-18-10-8-15/h3-13H,1-2H3
• InChIKey: FRVUFVUKIBMTER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methanesulfonylphenyl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 4-{1-[1-(4-methanesulfonylphenyl)ethyl]imidazol-2-yl}pyridine
• 别名: 4-(1-{1-[4-(methylsulfonyl)phenyl]ethyl}-1H-imidazol-2-yl)pyridine

理论计算性质

JChem

• Acid pKa: 19.70572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3221788
• LogD (pH = 7.4): 1.850388
• Log P: 1.8669064
• 摩尔折射率: 99.8892 cm^3
• 极化性: 35.679955 Å^3
• 极化表面积: 64.85 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.13
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4