N-{3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-4-fluorophenyl}methanesulfonamide

• ChemBase编号: 418274
• 分子式: C17H13FN4O2S
• 平均质量: 356.3741232
• 单一同位素质量: 356.0743249
• SMILES: n1(c(ncc1)c1cc(C#N)ccc1)c1cc(NS(=O)(=O)C)ccc1F
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C17H13FN4O2S/c1-25(23,24)21-14-5-6-15(18)16(10-14)22-8-7-20-17(22)13-4-2-3-12(9-13)11-19/h2-10,21H,1H3
• InChIKey: ZJKCXOIMJINKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-4-fluorophenyl}methanesulfonamide
• IUPAC传统名: N-{3-[2-(3-cyanophenyl)imidazol-1-yl]-4-fluorophenyl}methanesulfonamide
• 别名: N-{3-[2-(3-cyanophenyl)-1H-imidazol-1-yl]-4-fluorophenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.018726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7386963
• LogD (pH = 7.4): 2.1229417
• Log P: 2.133118
• 摩尔折射率: 111.7292 cm^3
• 极化性: 36.327255 Å^3
• 极化表面积: 87.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.54
• 极化表面积: 87.78 Å^2
• 可自由旋转的化学键: 3