N-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)methanesulfonamide

• ChemBase编号: 849838
• 分子式: C12H14ClFN4O2S
• 平均质量: 332.7815632
• 单一同位素质量: 332.05100261
• SMILES: n1(c(ncn1)CCNS(=O)(=O)C)Cc1c(Cl)cccc1F
• Canonical SMILES: Fc1cccc(c1Cn1ncnc1CCNS(=O)(=O)C)Cl
• InChI: InChI=1S/C12H14ClFN4O2S/c1-21(19,20)17-6-5-12-15-8-16-18(12)7-9-10(13)3-2-4-11(9)14/h2-4,8,17H,5-7H2,1H3
• InChIKey: RHNWUBSUZICGIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{2-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl}ethyl)methanesulfonamide
• 别名: N-{2-[1-(2-chloro-6-fluorobenzyl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.236858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.935552
• LogD (pH = 7.4): 0.9355819
• Log P: 0.935639
• 摩尔折射率: 89.3139 cm^3
• 极化性: 30.17848 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.06
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5